7QQ2
CRYSTAL STRUCTURE OF AS-ISOLATED S321M MUTANT OF THREE-DOMAIN HEME-CU NITRITE REDUCTASE FROM RALSTONIA PICKETTII
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-29 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.91260 |
| Spacegroup name | I 21 3 |
| Unit cell lengths | 180.140, 180.140, 180.140 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 73.650 - 2.100 |
| R-factor | 0.1551 |
| Rwork | 0.153 |
| R-free | 0.18610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ziy |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.933 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 73.650 | 73.540 | 2.160 |
| High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
| Rmerge | 0.114 | 0.035 | 1.011 |
| Rmeas | 0.129 | 0.040 | 1.141 |
| Rpim | 0.060 | 0.018 | 0.522 |
| Number of reflections | 56514 | 803 | 4641 |
| <I/σ(I)> | 8.1 | 24.4 | 1.5 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 4.6 | 4.5 | 4.7 |
| CC(1/2) | 0.996 | 0.998 | 0.546 |
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% PEG 3350 |
