3WNJ
1.20 A resolution crystal structure of dioxygen bound copper-containing nitrite reductase from Geobacillus thermodenitrificans
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-1A |
| Synchrotron site | Photon Factory |
| Beamline | BL-1A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-02-24 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.96 |
| Spacegroup name | H 3 |
| Unit cell lengths | 114.903, 114.903, 84.022 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.730 - 1.200 |
| R-factor | 0.12085 |
| Rwork | 0.119 |
| R-free | 0.14627 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3WKO |
| RMSD bond length | 0.031 |
| RMSD bond angle | 2.439 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.220 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.075 | 0.263 |
| Number of reflections | 120357 | |
| <I/σ(I)> | 3 | |
| Completeness [%] | 92.1 | 96.8 |
| Redundancy | 3.5 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 0.1M sodium acetate, 5.5%(w/v) PEG 4000, 0.075M CuSO4 , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
