Table 2. X-Ray Data Collection and Refinement Statistics of p53-Y220C-3 Complex.
| Data Collection | |
| space group | P212121 |
| a, b, c (Å) | 65.12, 71.11, 105.11 |
| molecules (AU) | 2 |
| resolution (Å)a | 29.6–1.40 (1.48–1.40) |
| unique reflections | 94,496 |
| completeness (%)a | 99.9 (99.9) |
| multiplicitya | 5.3 (5.2) |
| Rmerge (%)a,b | 6.4 (50.7) |
| <I/σI>a | 13.0 (3.2) |
| Wilson B value (Å2) | 14.8 |
| Refinement | |
| no. of protein atomsc | 3162 |
| no. of water atoms | 615 |
| no. of zinc atoms | 2 |
| no. of ligand atoms | 62 |
| overall B value (Å2) | 19.5 |
| Rcryst (%)d | 17.6 |
| Rfree (%)d | 19.2 |
| RMSD bonds (Å) | 0.006 |
| RMSD angles (deg) | 1.1 |
| PDB ID | 5A7B |
a
Values in parentheses are for the highest-resolution shell.
b
Rmerge = ∑(Ih,i – <Ih>)/∑Ih,i
c
Number includes alternative conformations.
d
Rcryst and Rfree = ∑∥Fobs| – |Fcalc∥/∑|Fobs|, where Rfree was calculated over 5% of the amplitudes chosen at random and not used in the refinement.