4V3X
Structure of rat neuronal nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3- fluorophenyl)propan-1-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-01-11 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.914, 110.816, 164.767 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 92.120 - 1.990 |
| R-factor | 0.18881 |
| Rwork | 0.186 |
| R-free | 0.23893 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.830 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.030 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.070 | 1.000 |
| Number of reflections | 65130 | |
| <I/σ(I)> | 20.6 | 1.1 |
| Completeness [%] | 99.4 | 99.8 |
| Redundancy | 4.3 | 4.3 |
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 |
