TABLE 1.
Data collection and refinement statistics
Values in parentheses correspond to the highest resolution shell. PF, Photon Factory; r.m.s.d., root mean square deviation.
| Apo form (PEG complex) | AMT complex | DSP complex | CPZ complex | |
|---|---|---|---|---|
| Data collection | ||||
| Beamline | SPring-8 BL44XU | PF BL-5A | PF BL-17A | PF BL-5A |
| Space group | C2 | C2 | C2 | P212121 |
| Unit cell constants | a = 67.1, b = 44.9, c = 120.8 Å; β = 91.9° | a = 66.7, b = 45.9, c = 120.7 Å; β = 92.1° | a = 66.7, b = 45.5, c = 120.6 Å; β = 91.7° | a = 42.1, b = 63.1, c = 65.0 Å |
| Resolution range (Å) | 50.0–2.10 (2.18–2.10) | 50.0–2.15 (2.23–2.15) | 40.19–2.20 (2.32–2.20) | 50.0–2.20 (2.28–2.20) |
| No. of observed reflections | 152,696 | 133,660 | 139,452 | 47,798 |
| No. of unique reflections | 21,258 | 20,082 | 18,846 | 9216 |
| Completeness (%) | 99.9 (99.3) | 98.8 (93.8) | 99.6 (100.0) | 99.2 (95.2) |
| Rmerge (%)a | 4.4 (32.6) | 5.9 (17.7) | 5.8 (10.5) | 7.9 (16.1) |
| 〈I/σI〉 | 56.8 (6.7) | 52.4 (8.1) | 26.2 (15.2) | 27.6 (8.7) |
| Refinement statistics | ||||
| Resolution range (Å) | 31.99–2.10 | 36.31–2.15 | 40.19–2.20 | 30.83–2.20 |
| No. of reflections used | 20,189 | 18,955 | 17,931 | 8671 |
| Completeness (%) | 99.9 | 98.9 | 99.5 | 99.3 |
| Rcryst/Rfree (%)b | 20.0/23.2 | 21.9/26.7 | 22.8/26.3 | 20.2/26.8 |
| No. of atoms | ||||
| Protein | 2882 | 2871 | 2945 | 1503 |
| Water | 83 | 96 | 74 | 138 |
| Ligand | 26 | 46 | 50 | 25 |
| Ramachandran plot (%) | ||||
| Most favored | 94.0 | 92.0 | 93.1 | 95.7 |
| Additionally allowed | 6.0 | 8.0 | 6.9 | 4.3 |
| Generously allowed | 0 | 0 | 0 | 0 |
| Disallowed | 0 | 0 | 0 | 0 |
| r.m.s.d. | ||||
| Bonds (Å) | 0.012 | 0.013 | 0.012 | 0.008 |
| Angles | 1.3° | 1.4° | 1.3° | 1.1° |
a Rmerge = 100 × Σ|Ihkl − 〈Ihkl〉|/ΣIhkl, where 〈Ihkl〉 is the mean value of Ihkl.
b Rcryst = 100 × Σ‖Fo| − |Fc‖/Σ|Fo|. Rfree was calculated from the test set (5% of the total data).