6AUY
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-Methyl-6-(3-(3-(methylamino)propyl)phenethyl)pyridin-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 | 2016-03-19 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97945 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.515, 122.031, 165.106 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.100 - 1.920 |
R-factor | 0.1885 |
Rwork | 0.186 |
R-free | 0.23560 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.119 |
Data reduction software | XDS (Oct 15, 2015) |
Data scaling software | Aimless (0.5.17) |
Phasing software | REFMAC (5.8.0049) |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.970 |
High resolution limit [Å] | 1.920 | 1.920 |
Rmerge | 0.107 | 5.091 |
Number of reflections | 81949 | 4319 |
<I/σ(I)> | 8.8 | 0.4 |
Completeness [%] | 99.8 | 96.9 |
Redundancy | 5.9 | 5.8 |
CC(1/2) | 0.998 | 0.357 |
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 |