6NG2
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)prop-1-yn-1-yl)-5-fluorophenethyl)-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 | 52.390, 122.160, 163.980 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.822 - 1.930 |
R-factor | 0.1793 |
Rwork | 0.177 |
R-free | 0.21760 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ad7 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.954 |
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 | 1.990 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.099 | 1.703 |
Rpim | 0.066 | 1.163 |
Number of reflections | 79425 | 4494 |
<I/σ(I)> | 8.2 | 0.8 |
Completeness [%] | 99.5 | 100 |
Redundancy | 5.5 | 5.4 |
CC(1/2) | 0.998 | 0.436 |
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 |