If the NHOH keyword is specified, the number of water molecules expected to be determined by PX at the given resolution and temperature is reported, as estimated by the statistical analysis of Carugo & Bordo, Acta Cryst D, 55, 479 (1999). This estimation is based on an analysis of structures deposited at the Protein Data Bank. Only models having less that 3% heteroatom content other than water were considered in this analysis. The predicted number of crystallographic waters is meant only as a guide, and is not a substitute for correct evaluation of electron density maps.
Modifications : Martyn Winn
rwcontents XYZIN $CEXAM/toxd/toxd.pdb << eof nhoh 2.3 lowt end eof
Number of amino-acids residues = 59
A rough estimate of the theoretical number of Hydrogens for the protein is 489. (including Haems). A rough estimate of the theoretical number of Hydrogens for the waters is 118.
Number of atoms of each type in PDB file (except hydrogens). (Partial occupancies are taken into account.) Atom number and type - number of atoms 6 C 295.00 Atom number and type - number of atoms 7 N 93.00 Atom number and type - number of atoms 8 O 95.00 Atom number and type - number of atoms 16 S 9.00 - number of waters 59.00
Total number of protein atoms (including hydrogens) 966.00 Total number of atoms (including hydrogens) 1158.00
Total number of protein atoms (excluding H) = 477.0 Expected number of crystallographic waters = 39 Associated standard error of this estimate = 4 Expected range at 99% confidence level: 30 to 48 Actual number of waters in model = 59.0
Cell volume: 66488.688 Molecular Weight of protein: 7139.000 Molecular Weight of all atoms: 8201.000 I000 - SIGMA - Sum(fi_squared) Protein only: 23049.000 I000 - SIGMA - Sum(fi_squared) All Atoms: 26825.000 F000 - SIGMA - Sum(fi) Protein only: 3325.000 F000 - SIGMA - Sum(fi) All Atoms: 3797.000
The Matthews Coefficient is : 9.31 Assuming protein density is 1.34, the solvent % is: 86.69 If atom volume ~ 10, % of cell without protein is: 85.47 If atom volume ~ 10, % of cell without atoms is: 82.58