6PO7
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-09-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.977 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.810, 122.792, 164.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 82.150 - 1.950 |
R-factor | 0.1868 |
Rwork | 0.185 |
R-free | 0.22460 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.932 |
Data reduction software | XDS |
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] | 83.000 | 2.010 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.094 | 1.896 |
Rpim | 0.071 | 1.471 |
Number of reflections | 74175 | 4675 |
<I/σ(I)> | 7 | 0.6 |
Completeness [%] | 96.5 | 98.6 |
Redundancy | 4.3 | 4.1 |
CC(1/2) | 0.960 | 0.286 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 277 | 8% PEG3350 35mM citric acid 65mM Bis-Tris-Propane 10% glycerol 5mM TCEP M |