3WNI
1.50 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 | SPRING-8 BEAMLINE BL38B1 |
| Synchrotron site | SPring-8 |
| Beamline | BL38B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-06-27 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.75 |
| Spacegroup name | H 3 |
| Unit cell lengths | 115.017, 115.017, 84.543 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.910 - 1.500 |
| R-factor | 0.10963 |
| Rwork | 0.108 |
| R-free | 0.14859 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3WKO |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.198 |
| 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] | 50.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.103 | 0.310 |
| Number of reflections | 64781 | |
| <I/σ(I)> | 2.89 | |
| Completeness [%] | 97.0 | 99.7 |
| Redundancy | 2.9 | 2.8 |
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 |
