TABLE 1.
Data collection and refinement statistics
r.m.s.d., root mean square deviation.
| Crystal | HCR/D-W1238A | HCR/D-F1240A |
|---|---|---|
| Diffraction data | ||
| Resolution range (Å) | 50–2.30/2.38–2.30 | 50–2.75/2.80–2.75 |
| No. total reflections | 357,783 | 236,387 |
| No. unique reflections | 102,248/10,205 | 59,660/2,676 |
| Completeness (%) | 99.9/99.9 | 99.0/90.2 |
| Redundancy | 3.5/3.4 | 4.0/3.0 |
| I/σ(I) | 32.1/2.6 | 14.7/2.7 |
| Unit cell | ||
| a, b, c (Å) | 94.5, 115.6, 107.2 | 94.6, 115.6, 107.2 |
| β (°) | 91.9 | 91.9 |
| Space group | P21 | P21 |
| Rsymm | 0.036/0.444 | 0.082/0.330 |
| Vm (Å3/Da)/solvent content (%) | 2.9/56 | 2.9/56 |
| Monomers in an asymmetric unit | 4 | 4 |
| Refinement | ||
| Rcrystal/Rfree | 0.231/0.269 | 0.236/0.301 |
| r.m.s.d. bond length/bond angle | 0.007/1.25 | 0.008/1.38 |
| No. protein atoms | 13,125 | 13,293 |
| No. water molecules | 207 | 73 |
| No. glycerol atoms | 18 | |
| Average B factor | ||
| Main-Chain atoms (Å2) | 60.6 | 64.2 |
| Side-chain atoms (Å2) | 61.5 | 64.4 |
| Water molecules (Å2) | 41.3 | 37.5 |
| glycerol (Å2) | 77.7 | |