Table 2.
Statistics for crystallographic data collection and refinement for reduced-PHMcc complexes under different conditions
| reduced-PHMcc-nitrite 300 mM |
reduced-PHMcc-azide 50 mM |
reduced-PHMcc-CO 3 atm |
|
|---|---|---|---|
| Unit cell parameters (Å) |
a = 69.0 b = 69.3 c = 81.1 |
a = 68.1 b = 69.1 c = 79.9 |
a = 69.2 b = 68.9 c = 81.7 |
| Space group | P212121 | P212121 | P212121 |
| Source | X4C | X4C | Rotating anode |
| Wavelength | 0.98 | 0.98 | 1.54 |
| Resolution (Å) | 53 – 3.10 | 52 – 3.25 | 53 – 2.15 |
| Unique | 7,468 | 6,287 | 21,690 |
| Redundancy | 7.0 (6.0) | 5.7 (4.6) | 4.5 (4.4) |
| Completeness (%) | 99.9 (99.0) | 99.1 (91.9) | 98.1 (99.4) |
| <I>/s<I> | 23.4 (2.2) | 25.3 (2.2) | 29.7 (2.6) |
| Rsym (%) | 8.1 (57) | 8.8 (47) | 4.6 (66) |
| Refinement | |||
| Rcryst / Rfree (%) | 22 / 28 | 24 / 30 | 21 / 26 |
| Stereochemistry | |||
| R.M.S. bond lengths(Å) | 0.009 | 0.007 | 0.009 |
| R.M.S. angles (°) | 1.11 | 1.06 | 1.11 |
| Model composition | |||
| Amino acids | 306 | 304 | 310 |
| Cu / Ni / Na | 1 / 1 / - | 1 / 1 / - | 2 / 1 / - |
| Nitrite / Azide / CO | 2 / - / - | - / 1 / - | - / - / 2 |
| Acetate | - | - | 1 |
| Glycerol | - | - | 3 |
| Water | 12 | 2 | 153 |
| Total | 2,408 | 2,376 | 2,667 |
| PDB ID code | 3MLK | 3MLL | 3MLJ |
Numbers in parenthesis correspond to the last resolution shell.