7R2U
CRYSTAL STRUCTURE OF AS-ISOLATED Q262N MUTANT OF THREE-DOMAIN HEME-CU NITRITE REDUCTASE FROM RALSTONIA PICKETTII
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-03-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.99990 |
| Spacegroup name | H 3 |
| Unit cell lengths | 127.650, 127.650, 86.290 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.630 - 1.500 |
| R-factor | 0.1076 |
| Rwork | 0.105 |
| R-free | 0.15280 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3ziy |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.052 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | AutoProcess |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 37.630 | 37.610 | 1.530 |
| High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
| Rmerge | 0.108 | 0.067 | 1.324 |
| Rmeas | 0.121 | 0.075 | 1.481 |
| Rpim | 0.054 | 0.033 | 0.659 |
| Number of reflections | 83956 | 514 | 4161 |
| <I/σ(I)> | 8.3 | 23.7 | 1.2 |
| Completeness [%] | 100.0 | 99.2 | 100 |
| Redundancy | 5 | 5 | 5 |
| CC(1/2) | 0.996 | 0.993 | 0.431 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 277 | 100 mM bis-tris propane pH 7.7, 200 mM sodium citrate, and 22% PEG3350 |
