Jolly SAD - details relevant to the Autostruct Test data project

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Any of the data from 'the Jolly SAD paper':
"Jolly SAD". Dauter, Z., Dauter, M. and Dodson, E., Acta Crystallogr D Biol Crystallogr. (2002) Mar 58(Pt 3), 494-506.

All this data is, obviously, suitable for SAD testing.

molecule name	details, (potential) use	spacegroup	resolution (Å)	wavelength (Å)	data	PDB code	PDB SF code
lithium sulfate monohydrate	a small structure with very weak anomalous signal, structure solved from sulfur, enantiomer also determined from anomalous signal	P2₁	0.80	0.98
HEW lysozyme	Dauter et al. anomalous signal of sulfurs and chlorines reflection file at PDB contains _refln.F_meas_au and _refln.F_meas_sigma_au see also Dauter and Dauter for info on halide soaks	P4₃2₁2	1.53	1.54	sfdata-lyso.tgz tar -xvzf ./sfdata-lyso.tgz to unpack into directory sfdata/ sfdata-lyso.tgz contains: lyso.readme with some data collection information lyso.sca with merged intensities and standard deviations lyso.mtz file with observed and calculated data (and anomalous); columns FP SIGFP DANO SIGDANO FC PHIC lyso-1lz8-std.mtz with columns FP SIGFP FC PHIC FWT PHWT DELFWT PHDELWT FOM lyso.pdb file with refined model	1LZ8	r1lz8sf
DNA	Dauter and Adamiak Z-form hexamer duplex phased on phosphorus reflection file at PDB contains _refln.intensity_meas, _refln.intensity_sigma, _refln.F_calc_au and _refln.phase_calc	P2₁2₁2₁	1.5 0.95	1.54 0.98	sfdata-dorota.tgz tar -xvzf ./sfdata-dorota.tgz to unpack into directory sfdata/ sfdata-dorota.tgz contains dorota.readme with some data collection information dorota_360.sca, dorota_270.sca, dorota_180.sca, dorota_90.sca files with intensities and sigmas merged from 360, 270, 180 and 90 degrees of data, respectively dorota_short.sca with data collected at shorter wavelength to higher resolution (no anomalous signal) dorota_short.mtz from dorota_short.sca, with columns FP SIGFP FC PHIC dorota.pdb - final model final_dorota.mtz - structure factors and phases related to final model to high resolution; columns IOBS SIGI FCALC PCALC	1ICK	r1icksf
2Zn insulin	Baker et al. small protein with weak anomalous signal	H3	1.0	0.93	sfdata-insulin.tgz tar -xvzf ./sfdata-insulin.tgz to unpack into directory sfdata/ sfdata-insulin.tgz contains: insulin.readme with data collection information insulin.sca with intensities/sigmas insulin.mtz with columns F_IN SIGF_IN DANO_IN SIGDANO_IN F_IN(+) SIGF_IN(+) F_IN(-) SIGF_IN(-) IMEAN_IN SIGIMEAN_IN I_IN(+) SIGI_IN(+) I_IN(-) SIGI_IN(-) ISYM_IN FreeR_flag insulin.pdb with refined model	4INS
Fe rubredoxin	Dauter et al. 1996 (then solved by MR) one FeS₄ cluster and 55 amino-acid residues, solved by re-examining the original data reflection file contains _refln.F_meas_au, _refln.F_meas_sigma_au, _refln.F_calc and _refln.phase_calc	H3 (R3)	1.1	0.92	r1irosf re-visited	1IRO	r1irosf
Zn rubredoxin	Dauter et al. 1996 (then solved by MR) Zn-substituted variant of Fe rubredoxin, solved by re-examining the original data reflection file contains _refln.F_meas_au, _refln.F_meas_sigma_au, _refln.F_calc and _refln.phase_calc	H3 (R3)	1.2	0.93	r1irnsf re-visited	1IRN	r1irnsf
ferredoxin CauFd	Dauter et al. two Fe₄S₄ clusters reflection file at PDB contains _refln.F_meas_au and _refln.F_meas_sigma_au	P4₃2₁2	0.94	0.88	sfdata-caufd.tgz tar -xvzf ./sfdata-caufd.tgz to unpack into directory sfdata/ sfdata-caufd.tgz contains: caufd.readme with some data collection information caufd.sca with F-squared and sigmas (from SCALEPACK - I/SIGI for centrics, I+/SIGI+ and I-/SIGI- for acentrics) caufd.mtz with columns F_0.883 SIGF_0.883 DANO_0.883 SIGDANO_0.883 F_0.883(+) SIGF_0.883(+) F_0.883(-) SIGF_0.883(-) IMEAN_0.883 SIGIMEAN_0.883 I_0.883(+) SIGI_0.883(+) I_0.883(-) SIGI_0.883(-) ISYM_0.883 FreeR_flag caufd_dauter.mtz with columns FP SIGFP DANO SIGDANO FC PHIC caufd.pdb file with refined model	2FDN	r2fdnsf
Ca subtilisin	for original (monoclinic) structure, see Betzel et al. phased on three calcium ions, with some contribution from three methionine sulfurs and two chloride ions reflection file for monoclinic form at PDB contains _refln.F_meas_au, _refln.F_meas_sigma_au, _refln.F_calc_au and _refln.phase_calc	P2₁2₁2₁	1.75	1.54	sfdata-sav.tgz tar -xvzf ./sfdata-sav.tgz to unpack into directory sfdata/ sfdata-sav.tgz contains: sav.readme with some data collection information sav.sca with F-squared and sigmas sav.mtz with columns FP SIGFP DANO SIGDANO FC PHIC sav-1svn-std.mtz with columns FP SIGFP FC PHIC FWT PHWT DELFWT PHDELWT FOM sav.pdb file with refined model	1SVN (monoclinic!)	r1svnsf
Lu subtilisin	see Ca subtilisin above phased on Lu³⁺ ions low-energy-remote not sufficient for SAD (MAD data needed)	P2₁2₁2₁	1.75	1.34
glucose isomerase	Carrell et al. a 44 kDa protein phased on a single Mn²⁺ ion no sf data available at PDB	I222	1.5	1.34	sfdata-gilu.tgz tar -xvzf ./sfdata-gilu.tgz to unpack into directory sfdata/ sfdata-gilu.tgz contains: gilu.readme with some data collection information gilu.sca file with F-squared and sigmas (from SCALEPACK - I/SIGI for centrics, I+/SIGI+ and I-/SIGI- for acentrics) gilu.mtz with columns F_GILU SIGF_GILU DANO_GILU SIGDANO_GILU F_GILU(+) SIGF_GILU(+) F_GILU(-) SIGF_GILU(-) IMEAN_GILU SIGIMEAN_GILU I_GILU(+) SIGI_GILU(+) I_GILU(-) SIGI_GILU(-) ISYM_GILU FreeR_flag gilu.pdb file with refined model	8XIA
dUTPase	for original structure, see Cedergren-Zeppezauer et al. for atomic structure, see González et al. a single-site Hg derivative; data from 1992 re-examined reflection file r1dupsf at PDB contains _refln.F_meas_au, _refln.F_meas_sigma_au, _refln.F_calc and _refln.phase_calc; reflection file r1euwsf at PDB contains _refln.F_meas_au and _refln.F_meas_sigma_au	H3 (R3)	2.0	0.99	sfdata-dutpase.tgz tar -xvzf ./sfdata-dutpase.tgz to unpack into directory sfdata/ sfdata-dutpase.tgz contains: dutpase-1dup-std.mtz with columns FP SIGFP FC PHIC FWT PHWT DELFWT PHDELWT FOM	1DUP (orig), 1EUW (atomic)	r1dupsf, r1euwsf
decaplanin	a cyclic nonapeptide antibiotic phased on chlorines novel structure, solved by SAD data not yet available at PDB	P6₁22	1.6	1.54		1HHA/1HHF	r1hhasf/r1hhfsf
serine-carboxyl proteinase (PSCP)	Dauter et al. cryosoaked bromides novel structure, solved by MAD reflection file at PDB contains _refln.F_meas_au and _refln.F_meas_sigma_au	P6₂	1.8	0.92	sfdata-pscp.tgz tar -xvzf ./sfdata-pscp.tgz to unpack into directory sfdata/ sfdata-pscp.tgz contains .readme with some data collection information pscp_in.sca and pscp_in.mtz - scalepack and Truncate files for edge (inflection point) wavelength pscp_pk.sca and pscp_pk.mtz - files for peak wavelength pscp_rm.sca and pscp_rm.mtz - files for high energy remote wavelength pscp.mtz - amplitudes and sigmas (after TRUNCATE) with calculated structure factors and phases for native data pscp.pdb - model refined against native data	1GA1	r1ga1sf
acyl-protein thioesterase (APT)	Devedjiev et al. phasing on cryosoaked bromide ions novel structure, solved by SAD no SF available at PDB	P2₁	1.8	0.92	sfdata-haptbr.tgz tar -xvzf ./sfdata-haptbr.tgz to unpack into directory sfdata/ sfdata-haptbr.tgz contains .readme with data collection information, .sca file with intensities/sigmas, .mtz file with observed and calculated structure factors/sigmas (and anomalous), .pdb file with refined model	1FJ2
mitomycin C resistance protein (MRD)	Martin et al. phased on selenomethionines novel structure, solved by SAD reflection file at PDB contains _refln.intensity_meas and _refln.intensity_sigma	C2	1.3	0.98		1KLL	r1kllsf

References

4ins: Baker, E. N., Blundell, T. L., Cutfield, J. F., Cutfield, S. M., Dodson, E. J., Dodson, G. G., Hodgkin, D. M., Hubbard, R. E., Isaacs, N. W., Reynolds, C. D., , et al.: The structure of 2Zn pig insulin crystals at 1.5 A resolution. Philos Trans R Soc Lond B Biol Sci 319 pp. 369 (1988)
1svn: Betzel, C., Klupsch, S., Papendorf, G., Hastrup, S., Branner, S., Wilson, K. S.: Crystal structure of the alkaline proteinase Savinase from Bacillus lentus at 1.4 A resolution. J Mol Biol 223 pp. 427 (1992)
8xia: Carrell, H. L., Glusker, J. P., Burger, V., Manfre, F., Tritsch, D., Biellmann, J. F.: X-ray analysis of D-xylose isomerase at 1.9 A: native enzyme in complex with substrate and with a mechanism-designed inactivator. Proc Natl Acad Sci U S A 86 pp. 4440 (1989)
1dup: Cedergren-Zeppezauer, E. S., Larsson, G., Nyman, P. O., Dauter, Z., Wilson, K. S.: Crystal structure of a dUTPase. Nature 355 pp. 740 (1992)
1ick: Dauter, Z., Adamiak, D. A.: Anomalous Signal of Phosphorus Used for Phasing DNA Oligomer: Importance of Data Redundancy. Acta Crystallogr., Sect.D 57 pp. 990 (2001)
1lz8: Dauter, Z. & Dauter, M. (2001). Structure, 9, R21-R26
1lz8: Dauter, Z., Dauter, M., De La Fortelle, E., Bricogne, G., Sheldrick, G. M.: Can Anomalous Signal of Sulfur Become a Tool for Solving Protein Crystal Structures? J.Mol.Biol. 289 pp. 83 (1999)
1ga1: Dauter, Z., Li, M., Wlodawer, A.: Practical Experience with the Use of Halides for Phasing Macromolecular Structures: A Powerful Tool for Structural Genomics. Acta Crystallogr., Sect.D 57 pp. 239 (2001)
2fdn: Dauter, Z., Wilson, K. S., Sieker, L. C., Meyer, J., Moulis, J. M.: Atomic Resolution (0.94 A) Structure of Clostridium Acidurici Ferredoxin. Detailed Geometry of [4Fe-4S] Clusters in a Protein. Biochemistry 36 pp. 16065 (1997)
1iro: Dauter, Z., Wilson, K. S., Sieker, L. C., Moulis, J. M., Meyer, J.: Zinc- and iron-rubredoxins from Clostridium pasteurianum at atomic resolution: a high-precision model of a ZnS4 coordination unit in a protein. Proc Natl Acad Sci U S A 93 pp. 8836 (1996)
1fj2: Devedjiev, Y., Dauter, Z., Kuznetsov, S., Jones, T., Derewenda, Z.: Crystal Structure of the Human Acyl Protein Thioesterase I from a Single X-Ray Data Set to 1.5A. Structure Fold Des. 8 pp. 1137 (2000)
1euw: González, A., Larsson, G., Persson, R., Cedergren-Zeppezauer, E.: Atomic resolution structure of Escherichia coli dUTPase ab initio. Acta cryst. D57 767 (2001)
1kll: Martin, T. W., Dauter, Z., Devedjiev, Y., Sheffield, P., Jelen, F., He, M., Sherman, D., Otlewski, J., Derewenda, Z. S., Derewenda, U.: Molecular Basis of Mitomycin C Resistance in Streptomyces Structure and Function of the Mrd. Structure 10 pp. 933 (2002)