6NQ5
human (alpha met/beta hemichrome) hemoglobin with S-nitrosation at beta-Cys93
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-21 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 53.287, 53.287, 193.464 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.370 - 1.850 |
| R-factor | 0.22778 |
| Rwork | 0.225 |
| R-free | 0.28222 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3p5q |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.900 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.370 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 23560 | |
| <I/σ(I)> | 40 | 8 |
| Completeness [%] | 99.9 | |
| Redundancy | 16.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 298 | sodium phosphate, potassium phosphate, toluene |
