Table 1. Statistics for data collection and refinement.
| Parameter | Value |
|---|---|
| Data | |
| Space group | P212121 |
| Unit-cell parameters | |
| a (Å) | 56.035 |
| b (Å) | 78.680 |
| c (Å) | 91.694 |
| Wavelength (Å) | 1.046 |
| Resolution (Å)* | 35–2.1 (2.3–2.1) |
| Completeness (%)* | 99.8 (100) |
| Mean I/σ(I)* | 13.35 (7.65) |
| Rmerge (%)*† | 10.8 (23.6) |
| Redundancy* | 6.8 (6.8) |
| Refinement | |
| Reflections | |
| Used/free | 24275/1236 |
| Atoms | |
| Protein/inhibitor/water | 3090/44/391 |
| R-factor (%)*‡ | 21.33 (24.44) |
| Rfree-factor (%)*§ | 23.46 (26.02) |
| Resolution for outer shell (Å) | 2.13–2.10 |
| R.M.S. deviation | |
| Bonds (Å) | 0.008 |
| Angles (°) | 1.449 |
| Ramachandran (%)∥ | |
| Monomer A | 98.8/1.2/0 |
| Monomer B | 98.7/0.6/0.6¶ |
* Values in brackets are for outer resolution shell.
† Rmerge=(∑h∑j=1, N|Ih−Ih(j)|/∑hN×Ih) for the intensity of a reflection measured N times.
‡ R=∑h||Fobs|−k|Fcalc||/∑h|Fobs|, where Fobs and Fcalc are the observed and calculated structure factor respectively and k is a scaling factor.
§ Rfree is identical with R on a subset of test reflections not used in refinement.
∥ The statistics for the Ramachandran plot are residues in the most favoured plus additionally favoured regions/generously allowed regions/disallowed regions.
¶ Glu-522 in chain B is involved in crystal contacts with Lys-590 in chain A.