6NG4
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-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 | 2017-03-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.033 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.393, 121.629, 164.007 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.853 - 1.776 |
| R-factor | 0.1796 |
| Rwork | 0.178 |
| R-free | 0.21500 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.134 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 1.820 |
| High resolution limit [Å] | 1.776 | 1.780 |
| Rmerge | 0.099 | 4.251 |
| Rpim | 0.035 | 1.533 |
| Number of reflections | 101601 | 4588 |
| <I/σ(I)> | 10.2 | 0.5 |
| Completeness [%] | 99.5 | 91 |
| Redundancy | 8.9 | 8 |
| CC(1/2) | 0.999 | 0.388 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 277 | 8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris propane, 10% glycerol, 5 mM TCEP |
