5I6L
Crystal Structure of Copper Nitrite Reductase at 100K after 2.76 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 | 95.299, 95.299, 95.299 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.610 - 1.080 |
| R-factor | 0.1199 |
| Rwork | 0.119 |
| R-free | 0.14080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bwi |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.738 |
| 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] | 42.620 | 42.620 | 1.100 |
| High resolution limit [Å] | 1.080 | 5.920 | 1.080 |
| Rmerge | 0.046 | 0.023 | 0.864 |
| Rmeas | 0.052 | 0.026 | 1.036 |
| Rpim | 0.024 | 0.011 | 0.561 |
| Total number of observations | 477406 | 3308 | 16389 |
| Number of reflections | 119248 | ||
| <I/σ(I)> | 14.8 | 64.1 | 1.2 |
| Completeness [%] | 97.4 | 89.6 | 92.4 |
| Redundancy | 4 | 4.6 | 3 |
| CC(1/2) | 0.999 | 0.999 | 0.503 |
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 |
