Table I. Data collection and processing statistics.
| λ1 (inflection) | λ2 (remote) | λ3 (peak) | High resolution | |
|---|---|---|---|---|
| Data collection | ||||
| λ (Å) | 0.9792 | 0.9393 | 0.9393 | |
| resolution (Å) | 3.0 | 3.0 | 3.0 | 2.8 |
| observations | 56 655 | 57 474 | 54 528 | 94 476 |
| unique reflections | 4872 | 4873 | 4730 | 5926 |
| completeness (%) | 99.6 | 99.6 | 99.7 | 99.3 |
| I/σ | 9.9 (2.2) | 10.7 (3.6) | 10.4 (2.6) | 5.1 (1.8) |
| Rsym (%) | 5.3 (31.8) | 4.5 (20.7) | 5.3 (28.7) | 9.3 (42.6) |
| phasing power | ||||
| centric iso | – | 2.23 | 2.52 | |
| acentric iso/ano | –/2.04 | 3.22/1.36 | 2.99/2.24 | |
| Overall figure of merit | (20–3.0 Å) | |||
| centric | 0.503 | |||
| acentric | 0.578 | |||
| Refinement | ||||
| Rcryst (%) | 23.5 | |||
| Rfree (%) | 28.6 | |||
| no. of reflections used | 5557 | |||
| protein atoms | 1170 | |||
| r.m.s. deviation from ideal | ||||
| bonds (Å) | 0.01 | |||
| angles (°) | 3.05 | |||
| Ramachandran plot | ||||
| most favoured (%) | 81.0 | |||
| allowed (%) | 18.4 | |||
| disallowed (%) | 0.6 |
Values in parentheses are for the outer resolution shell.
Rsym (I) = ΣhklΣi|Ihkl,i – <Ihkl>|/Σhkl Σi|Ihkl,i|, where <Ihkl> is the mean intensity of the multiple Ihkl,i observations for symmetry-related reflections.
Rcryst = Σhkl|Fobs – Fcalc|/Σhkl|Fobs|. Rfree is for a test set including 5.6% of the data.
The side chains of R137, H140, Y184, E204, R206, W237, D240, L254, F256, D257, K268, R271, E298 and H307 are truncated at Cβ.