5I6K
Crystal Structure of Copper Nitrite Reductase at 100K after 0.69 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 | 95.287, 95.287, 95.287 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.610 - 1.070 |
| R-factor | 0.1396 |
| Rwork | 0.138 |
| R-free | 0.16230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bwi |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.771 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.21) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.610 | 42.610 | 1.090 |
| High resolution limit [Å] | 1.070 | 5.860 | 1.070 |
| Rmerge | 0.048 | 0.025 | 0.889 |
| Rmeas | 0.054 | 0.028 | 1.075 |
| Rpim | 0.026 | 0.012 | 0.592 |
| Total number of observations | 475646 | 3430 | 14743 |
| Number of reflections | 121734 | ||
| <I/σ(I)> | 13.4 | 55.3 | 1 |
| Completeness [%] | 96.7 | 90.2 | 87.9 |
| Redundancy | 3.9 | 4.7 | 2.7 |
| CC(1/2) | 0.999 | 0.998 | 0.541 |
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 |
