6NG8
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-07-28 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.195 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.350, 121.770, 164.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.586 - 1.900 |
R-factor | 0.1905 |
Rwork | 0.188 |
R-free | 0.23930 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ad7 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.965 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((1.11.1-2575_1496: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.093 | 1.724 |
Rpim | 0.066 | 1.334 |
Number of reflections | 64049 | 4182 |
<I/σ(I)> | 8.4 | 0.9 |
Completeness [%] | 77.0 | 78.9 |
Redundancy | 5.1 | 4.8 |
CC(1/2) | 0.997 | 0.494 |
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 |