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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 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