5VV6
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)phenethyl)amino)methyl)quinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-02-16 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.800, 106.196, 156.672 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.168 - 2.000 |
R-factor | 0.1727 |
Rwork | 0.170 |
R-free | 0.21970 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 1.189 |
Data reduction software | XDS (March 1, 2015) |
Data scaling software | Aimless (0.5.8) |
Phasing software | REFMAC (5.8.0049) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.080 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.139 | 2.174 |
Rpim | 0.062 | 0.972 |
Number of reflections | 65838 | 4500 |
<I/σ(I)> | 10.8 | 0.8 |
Completeness [%] | 99.7 | 98.2 |
Redundancy | 5.9 | 5.8 |
CC(1/2) | 0.997 | 0.354 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 20-24% PEG3350, 0.1 M cacodylate, 140-200 mM magnesium acetate, 5 mM TCEP |