Table 2. X-ray Collection and Refinement Statistics for the Four Enzyme Inhibitor Complexes.
| humanHGPRT·1 | TBrHGPRT1·4 | humanHGPRT·5 | TBrHGPRT1·5 | |
|---|---|---|---|---|
| Crystal parameters | ||||
| wavelength | 0.95373 | 0.95373 | 0.95373 | 0.95373 |
| space group | P 21 21 21 | P 42 21 2 | P 21 | P 21 |
| unit cell length, a, b, c(Å) | 74.46, 93.42, 129.32 | 93.03, 93.03, 105.70 | 55.64, 129.59, 64.33 | 56.86, 88.28, 94.31 |
| unit cell angle, α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 103.80, 90 | 90, 106.05, 90 |
| Diffraction data | ||||
| temperature (K) | 100 | 100 | 100 | 100 |
| resolution rangea (Å) | 75.73–2.50 (2.59–2.50) | 41.2–2.20 (2.25–2.20) | 43.98–2.27 (2.41–2.27) | 45.97–2.46 (2.55–2.46) |
| total reflections | 73,412 (6943) | 84,604 (5885) | 129,885 (7590) | 93,048 (7589) |
| unique reflections | 31,919 (3156) | 24,294 (1690) | 43295 (2811) | 37,219 (3162) |
| multiplicity | 2.3 (2.2) | 3.5 (2.5) | 3.0 (2.7) | 2.5 (2.4) |
| completeness (%) | 99.90 (99.97) | 99.96 (100) | 98.97 (96.3) | 97.22 (95.02) |
| mean I/σ(I) | 7.32 (2.16) | 19.31 (3.75) | 9.41 (1.52) | 6.57 (3.34) |
| Wilson B-factor (Å2) | 37.40 | 27.77 | 28.01 | 27.49 |
| R-pim | 0.0448 (0.396) | 0.019 (0.111) | 0.040 (0.437) | 0.091 (0.254) |
| CC1/2 | 0.997 (0.777) | 0.998 (0.97) | 0.997 (0.525) | 0.989 (0.851) |
| Refinement | ||||
| reflections used in refinement | 31887 (3146) | 24173 (1670) | 42442 (2791) | 31799 (2550) |
| Rwork | 0.200 (0.244) | 0.163 (0.190) | 0.358 (0.387) | 0.229 (0.313) |
| Rfree | 0.260 (0.339) | 0.217 (0.253) | 0.223 (0.289) | 0.287 (0.367) |
| RMS (bonds Å) | 0.006 | 0.012 | 0.004 | 0.006 |
| RMS (°) | 1.05 | 1.17 | 1.04 | 0.87 |
| Ramachandran favored (%) | 94.61 | 94.44 | 97.41 | 93.18 |
| Ramachandran outliers (%) | 0.66 | 0.29 | 0.12 | 0.29 |
| clashscoreb | 11.3 | 5.30 | 6.56 | 8.92 |
| Components of the asymmetric unit | ||||
| subunits | 4 | 2 | 4 | 4 |
| inhibitors | 4 | 2 | 4 | 4 |
| magnesium ions | 3 | 2 | 8 | 0 |
| water molecules | 111 | 280 | 170 | 375 |
a
The values in parentheses are for the outer resolution shell.
b
A clash is defined as an atomic overlap of 0.4 A (Angstroms). The clash score is (1000x number of overlaps)/number of atoms in the structure.