4CAP
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(2-(3-(3-Fluorophenyl(propylamino)methyl))quinolin-2- amine
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 | 2013-07-29 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.769, 110.827, 165.206 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 92.190 - 2.060 |
| R-factor | 0.18718 |
| Rwork | 0.185 |
| R-free | 0.23486 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.323 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.170 |
| High resolution limit [Å] | 2.060 | 2.060 |
| Rmerge | 0.080 | |
| Number of reflections | 57966 | |
| <I/σ(I)> | 15.1 | 1.2 |
| Completeness [%] | 99.2 | 99.2 |
| Redundancy | 5.5 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.8 | 20-24% PEG3350, 0.1M MES, 140-200MM AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 5MM GSH, 30UM SDS, pH 5.8 |
