Table 2.
Data collection and refinement statistics
| Chk2 inhibitor | PV1115 | PV976 | PV788 | PV1531 | PV1533 |
|---|---|---|---|---|---|
| Data Collection | |||||
| Space group | P3221 | P3221 | P3221 | P3221 | P3221 |
| Unit cell a=b, c (Å) | 91.0, 93.3 | 90.8, 93.4 | 91.2, 92.7 | 90.5, 93.6 | 90.9, 93.4 |
| Resolution (Å)a | 50-2.05 (2.1–2.05) | 50-2.2 (2.28-2.2) | 50-2.35 (2.43-2.35) | 50-1.77 (1.82-1.77) | 50-2.35 (2.43-2.35) |
| Total/Unique Reflections | 82448/26596 | 169677/22945 | 133926/19012 | 297679/44051 | 118737/18895 |
| Completeness (%) | 93.2 (95.9) | 99.6 (99.5) | 99.9 (100) | 99.4 (99.8) | 99.5 (99.9) |
| Redundancy | 3.1 (3.0) | 7.4 (7.4) | 7.0 (7.0) | 6.8 (5.9) | 6.3 (5.4) |
| I/σ(I) | 28.3 (2.6) | 47.7 (4.6) | 41.7 (4.9) | 48.3 (2.9) | 10.4 (2.2) |
| R Rsym b | 0.055 (0.401) | 0.066 (0.510) | 0.069 (0.452) | 0.057 (0.660) | 0.116 (0.663) |
| Refinement | |||||
| Resolution (Å) | 50-2.05 | 50-2.20 | 50-2.35 | 50-1.77 | 50-2.35 |
| No.of reflections (refinement/Rfree) | 24780/1330 | 21747/1178 | 18003/980 | 41231/2183 | 17840/974 |
| R/Rfree c | 0.209/0.247 | 0.200/0.233 | 0.200/0.239 | 0.196/0.218 | 0.200/0.249 |
| No. of atoms/ Mean B factor (Å) | |||||
| Protein | 2280/46.4 | 2258/45.9 | 2255/47.1 | 2350/36.5 | 2264/45.0 |
| Inhibitor | 30/42.4 | 34/67.2 | 36/44.2 | 32/36.3 | 29/47.8 |
| Water | 163/38.8 | 145/36.9 | 123/32.6 | 259/42.3 | 72/45.2 |
| Ion | 4/47.1 | 4/46.5 | 4/32.6 | 5/34.4 | -/- |
| Rms from ideal | |||||
| Bond lengths (Å) | 0.013 | 0.013 | 0.015 | 0.011 | 0.015 |
| Bond angles (°) | 1.3 | 1.4 | 1.5 | 1.2 | 1.4 |
| Ramachandran plot | |||||
| Most favored (%) | 90.2 | 92.9 | 90.0 | 93.0 | 90.9 |
| Additionally allowed (%) | 8.6 | 6.0 | 8.4 | 6.2 | 8.7 |
| Generously allowed (%) | 0.8 | 0.8 | 1.2 | 0.4 | 0.0 |
| Disallowed (%) | 0.4 (Ala507) | 0.4 (Thr506) | 0.4 (Thr432) | 0.4 (Thr506) | 0.4 (Glu295) |
| PDB code | 2YCQ | 2YCR | 2YCS | 2YCF | 2XK9 |
a
Values in parenthesis are for reflections in the highest resolution shell.
b
Rsym = Σhkl Σi | Ii (hkl) - 〈I (hkl)〉 | /ΣhklΣi 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.