5UO7
Structure of human neuronal nitric oxide synthase heme domain in complex with (S)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)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 | 2016-06-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.307, 124.814, 165.190 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.207 - 2.060 |
R-factor | 0.1892 |
Rwork | 0.187 |
R-free | 0.23900 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.105 |
Data reduction software | XDS (Oct 15, 2015) |
Data scaling software | Aimless (0.5.25) |
Phasing software | REFMAC (5.8.0049) |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 | 2.130 |
High resolution limit [Å] | 2.060 | 2.060 |
Rmerge | 0.160 | 5.556 |
Number of reflections | 67875 | |
<I/σ(I)> | 7.4 | 0.5 |
Completeness [%] | 99.7 | 99.7 |
Redundancy | 5.9 | 5.6 |
CC(1/2) | 0.991 | 0.515 |
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 |