8FGV
Structure of rat neuronal nitric oxide synthase H692F 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 | 2021-07-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.143, 112.410, 164.711 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.665 - 1.848 |
R-factor | 0.2028 |
Rwork | 0.201 |
R-free | 0.24580 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.953 |
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 | Outer shell | |
Low resolution limit [Å] | 39.270 | 1.880 |
High resolution limit [Å] | 1.848 | 1.850 |
Rmerge | 0.156 | 5.331 |
Rmeas | 0.163 | 5.838 |
Rpim | 0.048 | 2.351 |
Number of reflections | 83747 | 4256 |
<I/σ(I)> | 10.6 | |
Completeness [%] | 99.6 | 96.8 |
Redundancy | 11.4 | 5.8 |
CC(1/2) | 0.999 | 0.436 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH |