Table 1. Summary of X-ray data and statistics for oxyHbII crystals precipitated with sodium formate at different pH values.
Values in parentheses are for the highest resolution shell.
| pH 4.0 | pH 5.0 | pH 8.0 | pH 9.0 | |
|---|---|---|---|---|
| Wavelength (Å) | 0.908 | 0.886 | 0.908 | 0.908 |
| Distance (mm) | 304 | 183 | 184 | 184 |
| Exposure time (s) | 35 | 10.89 | 10 | 10 |
| Oscillation angle (°) | 1 | 0.5 | 0.5 | 0.5 |
| No. of frames | 138 | 300 | 219 | 154 |
| Space group | P42212 | P42212 | P42212 | P42212 |
| Unit-cell parameters (Å) | a = b = 72.24, c = 146.29 | a = b = 73.97, c = 153.19 | a = b = 74.71, c = 152.65 | a = b = 75.92, c = 153.13 |
| Resolution range (Å) | 20.0–3.30 (3.42–3.30) | 20.0–1.95 (2.02–1.95) | 20.0–1.85 (1.92–1.85) | 20.0–2.00 (2.07–2.00) |
| Observed reflections | 49134 | 331004 | 317299 | 126200 |
| Independent reflections | 6617 | 31837 | 37149 | 29505 |
| Data completeness (%) | 97.1 (95.2) | 99.9 (100.0) | 98.4 (100) | 95.5 (98.1) |
| Rmerge† (%) | 14.5 (49.2) | 13.8 (42.2) | 6.0 (49.1) | 13.0 (51.2) |
| Average I/σ(I) | 13.3 (3.8) | 16.0 (6.4) | 25.9 (4.34) | 7.8 (1.9) |
| Redundancy | 7.4 (7.0) | 10.4 (9.5) | 8.5 (8.7) | 4.3 (4.0) |
| Mosaicity | 1.6 | 0.5 | 0.9 | 1.2 |
| Molecules per ASU | 2 | 2 | 2 | 2 |
| Matthews coefficient (Å3 Da−1) | 2.96 | 3.25 | 3.30 | 3.28 |
| Solvent content (%) | 58.40 | 62.11 | 62.74 | 62.55 |
†
R
merge = 
, where I
i(hkl) is the ith measurement of reflection hkl and 〈I(hkl)〉 is the weighted mean of all measurements.