4UH6
Structure of human nNOS R354A G357D mutant heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile
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 | MARMOSAIC 325 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.270, 122.710, 164.960 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.789 - 1.980 |
| R-factor | 0.175 |
| Rwork | 0.173 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.180 |
| 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 | 2.050 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.080 | 0.920 |
| Number of reflections | 71459 | |
| <I/σ(I)> | 8.2 | 1.1 |
| Completeness [%] | 96.3 | 91.8 |
| Redundancy | 4.1 | 4 |
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 |
