Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Form 1 | Form 2 | Form 3 | Form 4 | |
|---|---|---|---|---|
| Diffraction source | BL5A, Photon Factory | BL44XU, SPring-8 | BL44XU, SPring-8 | BL44XU, SPring-8 |
| Wavelength (Å) | 1.0000 | 0.9000 | 0.9000 | 0.9000 |
| Temperature (K) | 95 | 95 | 95 | 95 |
| Detector | ADSC Quantum 315r CCD | Rayonix MX225HE CCD | Rayonix MX225HE CCD | Rayonix MX225HE CCD |
| Space group | P21 | P21 | P21 | P3121 |
| a, b, c (Å) | 57.92, 116.93, 58.07 | 73.62, 168.89, 73.96 | 103.06, 58.77, 119.39 | 113.13, 113.13, 157.60 |
| α, β, γ (°) | 90, 120.13, 90 | 90, 119.86, 90 | 90, 109.01, 90 | 90, 90, 120 |
| Resolution range (Å) | 50–1.60 (1.63–1.60) | 50–2.40 (2.44–2.40) | 50–2.50 (2.54–2.50) | 50–3.05 (3.10–3.05) |
| Total No. of reflections | 318800 | 223803 | 167632 | 162674 |
| No. of unique reflections | 88266 | 61522 | 46552 | 22770 |
| Completeness (%) | 98.9 (100) | 99.7 (100) | 99.4 (97.8) | 100 (100) |
| Multiplicity | 3.7 (3.6) | 3.7 (3.7) | 3.6 (3.3) | 7.1 (7.2) |
| 〈I/σ(I)〉 | 39.2 (3.4) | 38.6 (9.8) | 34.9 (8.8) | 27.3 (7.6) |
| R r.i.m. † | 0.069 (0.548) | 0.066 (0.220) | 0.059 (0.213) | 0.126 (0.364) |
| Overall B factor from Wilson plot (Å2) | 19.58 | 32.98 | 28.84 | 25.54 |
†
Estimated R r.i.m. = R merge[N/(N − 1)]1/2, where N is the data multiplicity.