5ADF
Structure of human nNOS R354A G357D mutant heme domain in complex with 7-(((3-((Dimethylamino)methyl)phenyl)amino)methyl)quinolin-2- amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-12-16 |
| Detector | MARRESEARCH MAR324 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.370, 122.170, 164.700 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.076 - 1.966 |
| R-factor | 0.184 |
| Rwork | 0.182 |
| R-free | 0.22470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.145 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.030 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.090 | 1.270 |
| Number of reflections | 75883 | |
| <I/σ(I)> | 9.8 | 0.9 |
| Completeness [%] | 99.7 | 99.6 |
| Redundancy | 4.8 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.2 | 8-9% PED3350 40MM CITRIC ACID 60MM BISTRISPROPANE 10% GLYCEROL 5MM TCEP, pH 6.2 |
