6NGH
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-11-04 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.320, 121.680, 164.660 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.069 - 2.000 |
R-factor | 0.1837 |
Rwork | 0.182 |
R-free | 0.22550 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ad7 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.966 |
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] | 84.000 | 2.070 |
High resolution limit [Å] | 1.993 | 2.000 |
Rmerge | 0.155 | 1.970 |
Rpim | 0.113 | 1.456 |
Number of reflections | 67831 | 3996 |
<I/σ(I)> | 5.8 | |
Completeness [%] | 94.3 | 88.3 |
Redundancy | 4.7 | 4.7 |
CC(1/2) | 0.989 | 0.439 |
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 |