5VVG
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-chlorobenzonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-01-17 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.410, 106.050, 155.820 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 62.787 - 2.300 |
R-factor | 0.1685 |
Rwork | 0.166 |
R-free | 0.21470 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1nse |
RMSD bond length | 0.008 |
RMSD bond angle | 1.201 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 63.000 | 2.420 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.114 | 1.184 |
Rpim | 0.088 | 0.917 |
Number of reflections | 43171 | 4134 |
<I/σ(I)> | 10.3 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 4.9 | 5.1 |
CC(1/2) | 0.996 | 0.445 |
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 |