4V3U
Structure of human nNOS R354A G357D mutant heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl) propan-1-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.2 |
| Synchrotron site | ALS |
| Beamline | 8.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-09-21 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 175.559, 84.630, 167.269 |
| Unit cell angles | 90.00, 91.96, 90.00 |
Refinement procedure
| Resolution | 78.798 - 2.300 |
| R-factor | 0.1912 |
| Rwork | 0.189 |
| R-free | 0.23490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4d1n |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.144 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.360 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.120 | 1.470 |
| Number of reflections | 108522 | |
| <I/σ(I)> | 6.5 | 0.7 |
| Completeness [%] | 99.6 | 99.1 |
| Redundancy | 3.4 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.2 | 11-13% PEG3350, 40MM CITRIC ACID 60MM BIS-TRIS-PROPANE, 10% GLYCEROL, 5 MM TCEP, pH 6.2 |
