3X1G
H294M mutant of copper-containing nitrite reductase from Geobacillus thermodenitrificans showing two coordination geometries at the T2Cu site
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 | 2013-11-07 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.75000 |
| Spacegroup name | H 3 |
| Unit cell lengths | 115.275, 115.275, 84.691 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.820 - 1.300 |
| R-factor | 0.10686 |
| Rwork | 0.106 |
| R-free | 0.12809 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3WKO |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.057 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.370 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Number of reflections | 102895 | |
| <I/σ(I)> | 11.3 | 2.3 |
| Completeness [%] | 99.9 | 99.5 |
| Redundancy | 3.8 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 0.1 M acetate buffer, 5.0%(w/v) PEG 4000, 75 mM CuSO4, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
