TABLE ONE. Crystallographic data and refinement statistics.
Values for data in the last resolution shell are shown in parenthesis. R.m.s.d., root mean square deviation.
| Complex | WT-R-3 | T877A-HF | WT-S-1 | T877A-S-1 | W741L-S-1 |
|---|---|---|---|---|---|
| Protein Data Bank code | 2AX9 | 2AX6 | 2AXA | 2AX7 | 2AX8 |
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 |
| Unit cell | |||||
| A | 55.38 | 54.78 | 54.73 | 54.82 | 55.09 |
| B | 66.01 | 65.96 | 66.39 | 66.37 | 66.11 |
| C | 69.06 | 69.63 | 68.94 | 69.08 | 69.03 |
| Resolution range (Å) | 18.88–1.65 (1.71–1.65) | 18.03–1.50 (1.55–1.50) | 22.13–1.80 (1.86–1.80) | 30.64–1.90 (1.97–1.90) | 23.01–1.70 (1.76–1.70) |
| Number of unique reflections | 31,121 | 39,987 | 22,979 | 19,962 | 27,002 |
| Average redundancy | 8.27 (6.57) | 6.04 (4.88) | 12.55 (8.84) | 13.48 (9.71) | 11.95 (7.04) |
| % completeness | 100.0 (99.6) | 97.4 (85.2) | 96.0 (70.1) | 97.3 (80.8) | 95.0 (67.5) |
| Rmerge a | 0.095 (0.358) | 0.153 (0.480) | 0.092 (0.316) | 0.115 (0.53 | 0.079 (0.332) |
| I/σ | 12.6 (4.9) | 17.5 (3.5) | 16.9 (6.9) | 11.5 (3.6) | 20.5 (5.1) |
| Rfactor b | 0.224 (0.321) | 0.246 (0.409) | 0.210 (0.276) | 0.206 (0.244) | 0.212 (0.279) |
| Rfree | 0.248 (0.339) | 0.274 (0.455) | 0.250 (0.311) | 0.247 (0.284) | 0.251 (0.311) |
| R.m.s.d. bonds (Å) | 0.005 | 0.006 | 0.005 | 0.005 | 0.006 |
| R.m.s.d. angles | 1.1 | 1.1 | 1.1 | 1.1 | 1.1 |
| Mean B value (Å2) | 17.6 | 20.2 | 20.3 | 23.6 | 20.1 |
a
Rmerge = Σ|Ih − 〈I〉h|/ΣIh, where 〈I〉h is average intensity over symmetry equivalents.
b
Rfactor = Σ|Fobs − Fcalc|/ΣFobs. The free Rfactor is calculated from 10% of the reflections that are omitted from the refinement.