5VV5
Structure of human neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile
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 | 2016-02-26 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.581, 123.158, 165.761 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.276 - 2.150 |
R-factor | 0.1976 |
Rwork | 0.195 |
R-free | 0.24920 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.138 |
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] | 60.000 | 2.230 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.158 | 4.557 |
Rpim | 0.071 | 2.074 |
Number of reflections | 59921 | |
<I/σ(I)> | 7.9 | 0.4 |
Completeness [%] | 99.5 | 94.1 |
Redundancy | 5.9 | 5.6 |
CC(1/2) | 0.994 | 0.311 |
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 |