4D3B
Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3- fluorophenethyl)ethane-1,2-diamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-01 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.847, 110.456, 164.176 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.873 - 1.798 |
| R-factor | 0.1883 |
| Rwork | 0.186 |
| R-free | 0.22590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.110 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.060 | 1.500 |
| Number of reflections | 88315 | |
| <I/σ(I)> | 15.8 | 1.2 |
| Completeness [%] | 99.7 | 97.3 |
| Redundancy | 5.9 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.8 | 20-24% PEG3350 0.1M MES 10% ETHYLENE GLYCOL 140-200 MM AMMONIUM ACETATE 5 MM GSH 35UM SDS, pH 5.8 |
