Table 1. Data statistics for the SeMet-derivatized HugZ–haemin crystal.
Values in parentheses are for the highest resolution shell.
| MAD | ||||
|---|---|---|---|---|
| High resolution | Inflection | Peak | Remote | |
| Resolution (Å) | 47.89–1.80 (1.90–1.80) | 57.83–2.32 (2.45–2.32) | 57.83–2.32 (2.45–2.32) | 57.83–2.32 (2.45–2.32) |
| Wavelength (Å) | 1.00000 | 0.97931 | 0.97912 | 0.96408 |
| No. of unique reflections | 165702 | 82283 | 82219 | 82233 |
| Completeness (%) | 94.9 (72.8) | 100 (99.9) | 100 (100) | 99.9 (99.9) |
| Redundancy | 6.7 (4.5) | 4.9 (4.9) | 9.9 (9.7) | 4.9 (4.9) |
| Average I/σ(I) | 8.6 (4.3) | 9.3 (5.7) | 7.8 (5.2) | 9.0 (5.3) |
| Rmerge† (%) | 4.9 (17.2) | 5.0 (11.5) | 6.0 (12.7) | 5.2 (12.7) |
| Rp.i.m.‡ (%) | 2.1 (10) | 3.0 (6.5) | 2.4 (4.8) | 3.0 (7.0) |
†
R
merge = 
, where Ii(hkl) is the ith intensity measurement of reflection hkl and 〈I(hkl)〉 is its average.
‡
R
p.i.m. =
, where Ii(hkl) is the ith intensity measurement of reflection hkl, N is the multiplicity of reflection hkl and 〈I(hkl)〉 is its average