6PO9
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-05-19 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.391, 122.453, 164.978 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.807 - 1.808 |
R-factor | 0.1881 |
Rwork | 0.186 |
R-free | 0.22440 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.914 |
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] | 60.000 | 1.850 |
High resolution limit [Å] | 1.808 | 1.810 |
Rmerge | 0.085 | 4.309 |
Rpim | 0.033 | 1.685 |
Number of reflections | 96574 | 4458 |
<I/σ(I)> | 12.3 | 0.5 |
Completeness [%] | 98.7 | 93.9 |
Redundancy | 7.5 | 7.1 |
CC(1/2) | 0.989 | 0.346 |
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 |