Table 1.
Data collection and refinement statistics
| Ternary | Binary | Apo | |
|---|---|---|---|
|
| |||
| PDB Accession code | 2RK1 | 2RK2 | 2RH2 |
| Data collection1 | |||
| Space group | I4122 | I4122 | I4122 |
| Cell dimensions | |||
| a, b, c (Å) | 67.8, 67.8, 52.2 | 67.5, 67.5, 52.1 | 67.81, 67.81, 51.97 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 1.26 (1.31–1.26)2 | 1.90 (1.97–1.90) | 0.96 (0.99–0.96) |
| Rmerge3 (%) | 7.2 (49.9) | 11.5 (21.9) | 10.0(65.7) |
| I / σI | 14.1 (3.0) | 13.0 (4.5) | 27.1 (3.6) |
| Completeness (%) | 99.6 (96.5) | 97.8 (83.7) | 96.8 (91.1) |
| Redundancy | 12.4 (5.4) | 6.4 (4.0) | 16.3 (6.7) |
| No. reflections | 15838 (1096) | 4883 (396) | 32858 (3331) |
| Refinement4 | |||
| Resolution (Å) | 1.26(1.29–1.26) | 1.90 (1.933–1.90) | 0.96 (0.99–0.96) |
| Rwork3 (%) | 12.4 (30.6) | 14.1 (18.7) | 10.4 (23.3) |
| Rfree3 (%) | 15.2 (37.6) | 20.0 (34.2) | 11.7 (24.8) |
| Number of atoms | |||
| Protein | 1034 | 530 | 1082 |
| Ligand | 61 | 48 | 0 |
| Solvent5 | 146 | 114 | 161 |
| Average B-factors | |||
| Protein | 12.4 | 13.2 | 8.6 |
| Ligand | 13.7 | 11.3 | - |
| Solvent5 | 32.0 | 34.3 | 23.6 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.016 | 0.023 | 0.016 |
| Bond angles (°) | 2.12 | 2.30 | 1.65 |
1
Each data set was obtained from a single crystal.
2
Values in parentheses represent statistics from the highest resolution shell.
3
R-factor values according to standard equations.
4
All statistics include hydrogens, where present (no hydrogens are present in the binary complex). Counts include all partial-occupancy sites. B-factor averages are weighted by occupancy.
5
Solvent includes MPD molecules.