7TS5
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(methylamino)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 | 2021-05-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9794 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.210, 164.600, 117.960 |
| Unit cell angles | 90.00, 90.01, 90.00 |
Refinement procedure
| Resolution | 41.319 - 1.840 |
| R-factor | 0.2152 |
| Rwork | 0.213 |
| R-free | 0.25720 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4uh5 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.937 |
| 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 | Outer shell | |
| Low resolution limit [Å] | 95.880 | 1.870 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.271 | 1.889 |
| Rmeas | 0.309 | 2.144 |
| Rpim | 0.144 | 0.994 |
| Total number of observations | 709356 | 36362 |
| Number of reflections | 165611 | 8325 |
| <I/σ(I)> | 4.3 | 0.8 |
| Completeness [%] | 96.5 | 97.5 |
| Redundancy | 4.3 | 4.4 |
| CC(1/2) | 0.978 | 0.307 |
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 |
