7TS4
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl)pyridin-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 | 2021-06-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.217, 117.854, 165.150 |
| Unit cell angles | 90.00, 90.40, 90.00 |
Refinement procedure
| Resolution | 39.089 - 1.850 |
| R-factor | 0.18 |
| Rwork | 0.178 |
| R-free | 0.22240 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4uh5 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.917 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.280 | 39.280 | 1.880 |
| High resolution limit [Å] | 1.850 | 10.130 | 1.850 |
| Rmerge | 0.112 | 0.033 | 2.400 |
| Rmeas | 0.127 | 0.037 | 2.748 |
| Rpim | 0.059 | 0.017 | 1.314 |
| Total number of observations | 775628 | 5238 | 36361 |
| Number of reflections | 169102 | 1073 | 8252 |
| <I/σ(I)> | 7.1 | 25 | 0.6 |
| Completeness [%] | 99.5 | 98.4 | 98.8 |
| Redundancy | 4.6 | 4.9 | 4.4 |
| CC(1/2) | 0.997 | 0.999 | 0.283 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 277 | 8% PEG3350 35mM citric acid 65mM Bis-Tris-Propane 10% glycerol 5mM TCEP |
