6NGI
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(4-methylmorpholin-3-yl)ethyl)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 | 2018-02-04 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.290, 122.190, 164.460 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.271 - 1.800 |
R-factor | 0.1856 |
Rwork | 0.184 |
R-free | 0.22090 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ad7 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.969 |
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 | 1.850 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.098 | 1.956 |
Rpim | 0.078 | 1.696 |
Number of reflections | 97975 | 4560 |
<I/σ(I)> | 6.4 | 0.5 |
Completeness [%] | 99.4 | 95.4 |
Redundancy | 4.5 | 4 |
CC(1/2) | 0.994 | 0.416 |
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 |