8FGB
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-6-methylpyrimidin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.133, 111.844, 165.007 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.222 - 1.910 |
| R-factor | 0.2035 |
| Rwork | 0.202 |
| R-free | 0.24100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.992 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.222 | 39.210 | 1.950 |
| High resolution limit [Å] | 1.910 | 9.550 | 1.910 |
| Rmerge | 0.245 | 0.083 | 4.024 |
| Rmeas | 0.254 | 0.086 | 4.325 |
| Rpim | 0.068 | 0.023 | 1.569 |
| Total number of observations | 9769 | 32831 | |
| Number of reflections | 75859 | 711 | 4422 |
| <I/σ(I)> | 7.3 | 28.1 | 0.7 |
| Completeness [%] | 100.0 | 98.8 | 100 |
| Redundancy | 13.6 | 13.7 | 7.4 |
| CC(1/2) | 0.997 | 0.995 | 0.416 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 277 | 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH |
