7TS2
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-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 | 2021-07-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.319, 118.679, 164.995 |
| Unit cell angles | 90.00, 90.13, 90.00 |
Refinement procedure
| Resolution | 38.970 - 1.976 |
| R-factor | 0.1843 |
| Rwork | 0.182 |
| R-free | 0.22980 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4uh5 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.098 |
| 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] | 39.560 | 39.560 | 2.010 |
| High resolution limit [Å] | 1.976 | 10.820 | 1.976 |
| Rmerge | 0.231 | 0.069 | 2.028 |
| Rmeas | 0.244 | 0.072 | 2.266 |
| Rpim | 0.077 | 0.022 | 0.989 |
| Total number of observations | 9627 | 30741 | |
| Number of reflections | 139658 | 878 | 6060 |
| <I/σ(I)> | 8.4 | 29.2 | 0.8 |
| Completeness [%] | 99.1 | 98 | 85.8 |
| Redundancy | 9.5 | 11 | 5.1 |
| CC(1/2) | 0.994 | 0.998 | 0.438 |
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 |
