5UO4
Structure of human neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)ethyl)benzonitrile
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 | 2016-02-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.392, 122.515, 165.197 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.136 - 2.000 |
R-factor | 0.1921 |
Rwork | 0.190 |
R-free | 0.24180 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.007 |
RMSD bond angle | 1.089 |
Data reduction software | XDS (Oct15, 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 | 2.060 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.132 | 3.559 |
Number of reflections | 72937 | |
<I/σ(I)> | 11.6 | 1 |
Completeness [%] | 99.5 | 99.5 |
Redundancy | 5.9 | 5.4 |
CC(1/2) | 0.999 | 0.555 |
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 |