5I6M
Crystal Structure of Copper Nitrite Reductase at 100K after 7.59 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 | 95.155, 95.155, 95.155 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.600 - 1.090 |
| R-factor | 0.1276 |
| Rwork | 0.127 |
| R-free | 0.14630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bwi |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.731 |
| 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] | 42.600 | 42.550 | 1.110 |
| High resolution limit [Å] | 1.090 | 5.970 | 1.090 |
| Rmerge | 0.042 | 0.023 | 0.925 |
| Rmeas | 0.048 | 0.026 | 1.097 |
| Rpim | 0.022 | 0.011 | 0.578 |
| Total number of observations | 465148 | 3250 | 18453 |
| Number of reflections | 115628 | ||
| <I/σ(I)> | 15.9 | 66.5 | 1.2 |
| Completeness [%] | 97.5 | 88.1 | 96.8 |
| Redundancy | 4 | 4.7 | 3.3 |
| CC(1/2) | 0.999 | 0.998 | 0.559 |
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 |
