6NG1
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-10-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.240, 123.350, 163.980 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.973 - 2.150 |
R-factor | 0.207 |
Rwork | 0.204 |
R-free | 0.25570 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ad7 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.129 |
Data reduction software | MOSFLM |
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 | 2.240 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.157 | 2.968 |
Rpim | 0.108 | 2.092 |
Number of reflections | 58137 | 4488 |
<I/σ(I)> | 5.7 | 0.6 |
Completeness [%] | 99.4 | 99.9 |
Redundancy | 4.9 | 5 |
CC(1/2) | 0.994 | 0.445 |
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 |