Table 1.
Data Collection and Refinement Summary
| Native | PMB | |
|---|---|---|
| Data Collection | ||
| λ (Å) | 1.0 | 1.0 |
| Space group | P2 | P2221 |
| Mol/ASU | 2 | 1 |
| a (Å) | 83.30 | 55.72 |
| b (Å) | 56.05 | 79.75 |
| c (Å) | 124.90 | 154.26 |
| α (°) | 90.0 | 90 |
| β (°) | 95.0 | 90 |
| γ (°) | 90.0 | 90 |
| Resolution (Å) | 50-2.0 (2.07-2.0) | 50-1.85 (1.92-1.85) |
| Completeness (%)* | 99.4 (97.7) | 96.1 (91.5) |
| Redundancy | 3.8 (3.0) | 5.6 (4.4) |
| Rsym†* | 0.10 (0.66) | 0.09 (0.71) |
| I / σ (I)* | 12.2 (1.7) | 15.1 (1.8) |
| Refinement | ||
| Resolution (Å) | 20-2.0 | 20-1.85 |
| R§/Rfree¶ | 0.21/0.25 | 0.18/0.22 |
| Bonds(Å) | 0.010 | 0.007 |
| Angles (°) | 1.138 | 1.139 |
| Protein atoms | 7238 | 3734 |
| Ligand atoms | 106 | 130 |
| Water molecules | 358 | 508 |
| B-factors | ||
| Protein | 48.7 | 20.7 |
| Ligand | 34.6 | 22.8 |
| Water molecules | 42.7 | 31.8 |
| Ramachandran Analysis ¥ | ||
| Core (%) | 90.9 | 93.1 |
| Allowed (%) | 8.9 | 6.6 |
| Generously Allowed (%) | 0.1 | 0.3 |
| Disallowed (%) | 0 | 0 |
| PDB ID | 4K5R | 4K5S |
†
Rsym = Σhkl,j (|Ihkl-<Ihkl>|) / Σhkl,j Ihkl, where <Ihkl> is the average intensity for a set of j symmetry related reflections and Ihkl is the value of the intensity for a single reflection within a set of symmetry-related reflections.
§
R factor = Σhkl(||Fo| - |Fc||)/Σhkl|Fo| where Fo is the observed structure factor amplitude and Fc is the calculated structure factor amplitude.
¶
Rfree = Σhkl,T(||Fo| - |Fc||)/Σhkl,T|Fo|, where a test set, T (5% of the data), is omitted from the refinement.
¥
Performed using Procheck.
*
Indicates statistics for last resolution shell shown in parenthesis.