Table 1.
Statistics of data collection and model refinement
Numbers in parentheses represent the value for the highest-resolution shell.
| Data set |
||
|---|---|---|
| Complex | Apo | |
| Data collection | ||
| Space group | P212121 | P21 |
| Unit cell parameters (Å) | a = 38.0, b = 52.1, c = 136.1 | a = 29.1, b = 70.2, c = 60.7, β = 96.9 |
| Resolution range (Å) | 50–1.55 (1.58–1.55) | 50–1.9 (1.93–1.9) |
| No. of unique reflections | 39,577 (2,005) | 19,134 (949) |
| Redundancy | 5.4 (5.5) | 3.7 (3.5) |
| I/σ | 39.6 (2.7) | 23.8 (1.2) |
| Completeness (%) | 98.2 (100) | 99.8 (99.9) |
| Rmerge (%)a | 5.7 (83.5) | 7.7 (119.9) |
| CC½b | 0.99 (0.69) | 0.99 (0.55) |
| Structure refinement | ||
| Resolution (Å) | 50–1.55 (1.59–1.55) | 50–1.9 (2.0–1.9) |
| Rcryst/Rfree (%)c | 18.3 (24.6)/20.0 (29.8) | 19.3 (31.9)/23.5 (39.5) |
| r.m.s.d. bonds (Å)/angles (°) | 0.012/1.4 | 0.014/1.4 |
| Average B factor | 35.3 | 39.0 |
| No. of atoms | ||
| Protein atoms | 1,990 | 1,774 |
| Water molecules | 121 | 66 |
| Other solvent molecules | 0 | 4 |
| Ramachandran plot | ||
| Favored regions (%) | 98.9 | 97.5 |
| Allowed regions (%) | 1.1 | 2.5 |
| Outliers (%) | 0.0 | 0.0 |
a Rmerge = Σ|Ii − Im|/ΣIi where Ii is the intensity of the measured reflection and Im is the mean intensity of all symmetry-related reflections.
b CC½ is the correlation of one half of randomly chosen observations to the other half.
c Rcryst = Σ‖Fobs| − |Fcalc‖/Σ|Fobs| where Fobs and Fcalc are observed and calculated structure factors, respectively. Rfree = ΣT‖Fobs| − |Fcalc‖/ΣT|Fobs| where T is a test data set of about 5% of the total reflections randomly chosen and set aside prior to refinement.