8FGH
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) | 0.9794 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.019, 122.354, 164.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.201 - 2.170 |
| R-factor | 0.2093 |
| Rwork | 0.206 |
| R-free | 0.26430 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7ts7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.988 |
| 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] | 82.410 | 82.410 | 2.210 |
| High resolution limit [Å] | 2.170 | 11.890 | 2.170 |
| Rmerge | 0.183 | 0.040 | 2.042 |
| Rmeas | 0.216 | 0.048 | 2.386 |
| Rpim | 0.112 | 0.026 | 1.215 |
| Total number of observations | 370880 | 2797 | 18793 |
| Number of reflections | 107704 | 711 | 5245 |
| <I/σ(I)> | 4.9 | 20.4 | 0.7 |
| Completeness [%] | 99.0 | 99.7 | 98.9 |
| Redundancy | 3.4 | 3.9 | 3.6 |
| CC(1/2) | 0.984 | 0.929 | 0.346 |
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 |
