7TSD
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-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 | 2021-07-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 49.220, 114.728, 164.878 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.695 - 1.769 |
| R-factor | 0.2249 |
| Rwork | 0.222 |
| R-free | 0.27160 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.114 |
| 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] | 39.695 | 39.690 | 1.800 |
| High resolution limit [Å] | 1.769 | 9.020 | 1.769 |
| Rmerge | 0.107 | 0.051 | 4.240 |
| Rmeas | 0.112 | 0.054 | 4.522 |
| Rpim | 0.033 | 0.017 | 1.522 |
| Total number of observations | 4572 | 19288 | |
| Number of reflections | 46058 | 410 | 2491 |
| <I/σ(I)> | 9.6 | 48 | 0.4 |
| Completeness [%] | 99.8 | 98.6 | 96 |
| Redundancy | 11.6 | 11.2 | 7.7 |
| CC(1/2) | 0.999 | 0.999 | 0.584 |
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 |
