Table 2.
X-ray data collection and refinement statistics
| Chk2 complex | PV1322 | PV1352 | PV1162 |
| Space group | P3221 | P3221 | P3221 |
| Unit cell a=b, c (Å) | 90.6, 93.6 | 91.2, 93.5 | 91.2, 93.5 |
| Resolution (Å)a | 50–1.89 (1.97–1.89) | 50–2.10 (2.18–2.10) | 50–2.20 (2.28–2.20) |
| Total/Unique Reflections | 171881/34829 | 291871/26631 | 160173/23346 |
| Completeness (%) | 97.7 (99.4) | 99.8 (100) | 99.7 (100) |
| Redundancy | 5.0 (4.9) | 11.0 (10.2) | 6.9 (6.9) |
| I/σ(I) | 14.0 (2.4) | 53.6 (3.8) | 35.1 (3.7) |
| Rsymb | 0.088 (0.605) | 0.055 (0.675) | 0.070 (0.548) |
| Resolution | 50–1.90 | 50–2.10 | 50–2.20 |
| No. of reflections (refinement/Rfree | 33074/1753 | 25239/1338 | 22111/1200 |
| R/Rfreec | 0.199/0.234 | 0.195/0.225 | 0.196/0.226 |
| No. of atoms/Mean B factor (Å) | |||
| Protein | 2262/42.9 | 2285/47.2 | 2299/47.7 |
| Inhibitor | 28/39.0 | 30/54.9 | 29/40.2 |
| Water | 222/32.8 | 173/29.6 | 138/23.5 |
| Ion | 4/37.6 | 4/70.3 | 4/52.6 |
| PDB ID | 2YIQ | 2YIR | 2YIT |
a
Values in parentheses are for reflections in the highest resolution shell.
b
Rsym = Σhkl Σi |Ii (hkl) 〈I(hkl)〉|/Σhkl Σi Ii(hkl), where <I(hkl)> is the mean intensity of multiply recorded reflections.
c
R = Σ |Fobs(hkl) – Fcalc(hkl)|/Σ |Fobs(hkl)|. Rfree is the R value calculated for 5% of the data set not included in the refinement.