9KWU
D98N/C135A mutant of a copper-containing nitrite reductase in complex with nitrite
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-09 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9 |
| Spacegroup name | H 3 |
| Unit cell lengths | 115.334, 115.334, 84.332 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.220 - 1.120 |
| R-factor | 0.1033 |
| Rwork | 0.103 |
| R-free | 0.11690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4yso |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.083 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.000 | 1.140 |
| High resolution limit [Å] | 1.120 | 1.120 |
| Rmerge | 0.062 | 0.608 |
| Rpim | 0.037 | 0.390 |
| Number of reflections | 155451 | 7879 |
| <I/σ(I)> | 9.4 | 2 |
| Completeness [%] | 96.6 | 98.9 |
| Redundancy | 3.4 | 3.4 |
| CC(1/2) | 0.997 | 0.617 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 0.1 M acetate buffer pH 4.5, 5.0% (w/v) PEG 4000, and 75 mM CuSO4 |
