8FGG
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-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 | 2018-12-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.264, 121.780, 164.566 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.977 - 1.859 |
| R-factor | 0.1823 |
| Rwork | 0.180 |
| R-free | 0.22050 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4uh5 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.959 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1-2575_1496) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 38.980 | 38.980 | 1.890 |
| High resolution limit [Å] | 1.859 | 10.010 | 1.860 |
| Rmerge | 0.138 | 0.033 | 8.168 |
| Rmeas | 0.149 | 0.036 | 8.835 |
| Rpim | 0.054 | 0.013 | 3.311 |
| Total number of observations | 4624 | 30004 | |
| Number of reflections | 89199 | 670 | 4442 |
| <I/σ(I)> | 7.2 | 24.5 | 0.4 |
| Completeness [%] | 99.8 | 98.4 | 97.9 |
| Redundancy | 7.4 | 6.9 | 6.8 |
| CC(1/2) | 0.998 | 0.999 | 0.415 |
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 |
