5UO2
Structure of human neuronal nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-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 | 2016-06-03 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97945 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.344, 122.799, 165.266 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.833 - 1.947 |
R-factor | 0.1847 |
Rwork | 0.182 |
R-free | 0.23470 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.122 |
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 | 2.000 |
High resolution limit [Å] | 1.940 | 1.940 |
Rmerge | 0.122 | 3.273 |
Number of reflections | 76250 | 4140 |
<I/σ(I)> | 9.1 | 0.5 |
Completeness [%] | 99.4 | 93.1 |
Redundancy | 6 | 5.7 |
CC(1/2) | 0.895 | 0.283 |
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 |