8FGJ
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methoxypyridin-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) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.170, 121.407, 164.651 |
| Unit cell angles | 90.00, 90.04, 90.00 |
Refinement procedure
| Resolution | 39.566 - 2.150 |
| R-factor | 0.2008 |
| Rwork | 0.198 |
| R-free | 0.26090 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7ts7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.028 |
| 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 | Outer shell | |
| Low resolution limit [Å] | 39.570 | 2.190 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.124 | 2.909 |
| Rmeas | 0.140 | 3.274 |
| Rpim | 0.064 | 1.473 |
| Total number of observations | 506986 | |
| Number of reflections | 109389 | 5490 |
| <I/σ(I)> | 7.3 | |
| Completeness [%] | 98.3 | 99 |
| Redundancy | 4.6 | 4.7 |
| CC(1/2) | 0.997 | 0.407 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 8% PEG3350 35mM citric acid 65mM Bis-Tris-Propane 10% glycerol 5mM TCEP |
