7TSE
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-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 | 2021-10-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 49.084, 114.057, 164.315 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.535 - 1.850 |
| R-factor | 0.218 |
| Rwork | 0.215 |
| R-free | 0.26530 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.109 |
| 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] | 39.535 | 39.530 | 1.870 |
| High resolution limit [Å] | 1.750 | 9.080 | 1.850 |
| Rmerge | 0.131 | 0.052 | 1.836 |
| Rmeas | 0.137 | 0.054 | 2.107 |
| Rpim | 0.040 | 0.016 | 1.010 |
| Total number of observations | 4075 | 4056 | |
| Number of reflections | 41594 | 395 | 1934 |
| <I/σ(I)> | 9.3 | 46.3 | 0.5 |
| Completeness [%] | 93.2 | 98.9 | 41 |
| Redundancy | 11.5 | 10.3 | 11.8 |
| CC(1/2) | 0.999 | 0.999 | 0.556 |
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 |
