6AUR
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine
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 | 2015-08-02 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.170, 110.900, 164.230 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.370 - 1.750 |
| R-factor | 0.1832 |
| Rwork | 0.182 |
| R-free | 0.21250 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.183 |
| Data reduction software | iMOSFLM (7.2.0) |
| Data scaling software | Aimless (0.5.12) |
| Phasing software | REFMAC (5.8.0049) |
| Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.800 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.091 | 1.278 |
| Number of reflections | 96987 | 4699 |
| <I/σ(I)> | 8.7 | 1 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 5.1 | 4.4 |
| CC(1/2) | 0.997 | 0.427 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30UM SDS, 5 MM GSH |
