Table 1. Summary of crystallographic data.
Values in parentheses are for the highest resolution shell.
| Tth-MCO | Tth-MCO-SAD | Apo-Tth-MCO | Hg-Tth-MCO | |
|---|---|---|---|---|
| Source | BNL NSLS beamline X6A | BNL NSLS beamline X6A | BNL NSLS beamline X6A | BNL NSLS beamline X6A |
| Wavelength (Å) | 0.9795 | 1.3767 | 1.3747 | 0.8321 |
| Space group | C2221 | C2221 | C2221 | C2221 |
| Unit-cell parameters (Å) | a = 93.6, b = 110.3, c = 96.3 | a = 93.6, b = 110.3, c = 96.7 | a = 93.0, b = 110.1, c = 96.3 | a = 93.5, b = 110.2, c = 96.3 |
| Resolution (Å) | 23.0–1.50 (1.60–1.50) | 35.0–2.00 (2.10–2.00) | 26.0–1.70 (1.80–1.70) | 20.0–1.70 (1.80–1.70) |
| No. of observed reflections | 899414 | 493015 | 435926 | 542926 |
| No. of unique reflections | 78896 (10654) | 34001 (4848) | 53818 (7154) | 54841 (8585) |
| Completeness (%) | 94.7 (83.9) | 99.6 (98.6) | 98.9 (82.1) | 94.6 (91.4) |
| Multiplicity | 11.4 (9.9) | 14.5 (14.1) | 8.1 (6.6) | 9.9 (10.3) |
| 〈I/σ(I)〉 | 19.4 (4.1) | 23.6 (8.5) | 18.5 (3.8) | 9.1 (3.7) |
| Rmerge† (%) | 8.6 (39.5) | 8.1 (34.7) | 9.0 (45.0) | 13.3 (35.3) |
†
R
merge = 
, where Ii(hkl) and 〈I(hkl)〉 represent the diffraction-intensity values of the individual measurements and the corresponding mean values. The summation is over all unique measurements.