Table 1. Data-collection and processing statistics.
Values in parentheses are for the highest resolution shell.
| Native (chymotrypsin-treated) | Native (CaCl2-treated) | Derivative (NaI-soaked) | |
|---|---|---|---|
| No. of crystals | 1 | 1 | 1 |
| Beamline | In-house | In-house | In-house |
| Wavelength (Å) | 1.5418 | 1.5418 | 1.5418 |
| Detector | R-AXIS IV image plate | R-AXIS IV image plate | R-AXIS IV image plate |
| Crystal-to-detector distance (mm) | 100 | 105 | 150 |
| Rotation range per image (°) | 1 | 0.75 | 1 |
| Total rotation range (°) | 190 | 296 | 360 |
| Exposure time per image (s) | 300 | 300 | 300 |
| Resolution range (Å) | 40–1.7 (1.76–1.70) | 40–1.7 (1.76–1.70) | 40–2.0 (2.07–2.00) |
| Space group | P21 | C2 | P21 |
| Unit-cell parameters (Å, °) | a = 69.9, b = 60.3, c = 80.4, β = 101.6 | a = 130.5, b = 34.7, c = 74.6, β = 93.3 | a = 34.9, b = 59.7, c = 80.8, β = 101.6 |
| Mosaicity (°) | 0.4 | 0.4 | 0.5 |
| Total No. of measured intensities | 200661 | 158279 | 138772 |
| Unique reflections | 71940 | 37173 | 21409 |
| Multiplicity | 2.8 (2.7) | 4.3 (4.1) | 6.5 (5.9) |
| Mean I/σ(I) | 8.3 (2.5) | 26.7 (6.5) | 18.9 (9.0) |
| Completeness (%) | 99.7 (100) | 99.8 (100) | 96.7 (87.1) |
| χ2 | 0.97 (1.16) | 0.97 (1.10) | 0.95 (1.03) |
| Rmerge (%)† | 6.8 (37.2) | 2.8 (17.1) | 5.6 (15.2) |
| Overall B factor from Wilson plot (Å2) | 19.3 | 19.8 | 23.2 |
| No. of molecules in the asymmetric unit | 2 | 1 | 1 |
| Ranom (%)‡ | — | — | 3.2 (5.3) |
| Phasing (for all data) | |||
| Phasing power§ | — | — | 1.3 |
| RCullis§ | — | — | 0.75 |
| Figure of merit | — | — | 0.33 |
†
R
merge = 
, where the Ii(hkl) are the intensities of symmetry-related reflections and 〈I(hkl)〉 is the average intensity over all observations.
‡
R
anom = 
, where I
+(h) and I
−(h) are the Bijvoet pairs of I(h).
§
From autoSHARP for acentric reflections.