5I6O
Crystal Structure of Copper Nitrite Reductase at 100K after 20.70 MGy
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-14 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 95.236, 95.236, 95.236 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.600 - 1.450 |
| R-factor | 0.1716 |
| Rwork | 0.171 |
| R-free | 0.19300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bwi |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.607 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.590 | 42.590 | 1.460 |
| High resolution limit [Å] | 1.440 | 7.890 | 1.440 |
| Rmerge | 0.044 | 0.022 | 1.207 |
| Rmeas | 0.050 | 0.025 | 1.382 |
| Rpim | 0.023 | 0.011 | 0.664 |
| Total number of observations | 209600 | 1306 | 10521 |
| Number of reflections | 49868 | ||
| <I/σ(I)> | 15.8 | 66.5 | 1.2 |
| Completeness [%] | 96.3 | 86.1 | 98.6 |
| Redundancy | 4.2 | 4.4 | 4.1 |
| CC(1/2) | 0.999 | 0.999 | 0.521 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 4.5 | 298 | 1.7 M Ammonium Sulphate, 0.1 M Sodium Acetate pH 4.5 |
