Table 1 Data collection statistics for PmDAP IV.
Data set | Free | Inhibitor-1c | Ile-Pro | Lys-Pro |
|---|---|---|---|---|
Facility Beamline | Photon Factory BL17A | Photon Factory BL1A | Photon Factory BL17A | Photon Factory BL17A |
Wavelength (Å) | 0.9800 | 1.1000 | 0.9788 | 0.9800 |
Detector | ADSC Q315 | PILATUS-2M | ADSC Q270 | ADSC Q270 |
Crystal-to-detector distance (mm) | 395.3 | 242.2 | 368.3 | 250.1 |
Rotation angle per image (°) | 0.5 | 0.3 | 0.15 | 0.15 |
Total rotation range (°) | 190.0 | 160.2 | 190.05 | 200.10 |
Exposure time per image (sec) | 5.00 | 2.50 | 0.75 | 1.00 |
Space group | P21212 | P212121 | P212121 | P1 |
Cell dimensions | ||||
a (Å) b (Å) c (Å) | 149.73 326.19 71.00 | 59.88 120.22 231.89 | 119.88 120.12 262.53 | 88.66 104.49 112.84 |
α (°) β (°) γ (°) | 90 90 90 | 90 90 90 | 90 90 90 | 67.42 68.83 65.46 |
Number of molecules per ASU | 4 | 2 | 4 | 4 |
Mosaicity (°) | 0.175 | 0.124 | 0.174 | 0.111 |
Resolution (Å) (outer shell) | 2.47 (2.51–2.47) | 2.13 (2.17–2.13) | 2.44 (2.48–2.44) | 1.90 (2.00–1.90) |
No. of observed reflections | 939,942 (30,274) | 540,380 (22,266) | 931,829 (19,145) | 540,678 (59,278) |
No. of unique reflections | 125,591 (6,043) | 93,976 (4,211) | 137,770 (5,748) | 245,086 (27,199) |
Completeness (%) | 99.9 (97.5) | 99.3 (90.8) | 97.5 (82.1) | 94.2 (71.5) |
Redundancy | 7.5 (5.0) | 5.8 (5.3) | 6.8 (3.3) | 2.2 (2.2) |
I / σ(I) | 14 (2.0) | 9.0 (2.0) | 14.4 (2.1) | 6.5 (2.0) |
CChalf | 0.998 (0.643) | 0.994 (0.610) | 0.998 (0.880) | 0.989 (0.781) |
Rmerge (I) | 0.125 (0.834) | 0.140 (0.876) | 0.087 (0.413) | 0.082 (0.316) |
Rmeas (I) | 0.135 (0.932) | 0.154 (0.972) | 0.093 (0.490) | 0.110 (0.425) |
B-factor (Å2) | 31.8 | 29.1 | 39.8 | 19.2 |
