5VVD
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)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 PILATUS3 S 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.335, 153.135, 109.241 |
Unit cell angles | 90.00, 90.78, 90.00 |
Refinement procedure
Resolution | 39.117 - 2.250 |
R-factor | 0.2095 |
Rwork | 0.206 |
R-free | 0.26890 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4dip |
RMSD bond length | 0.010 |
RMSD bond angle | 1.275 |
Data reduction software | XDS (Oct 15, 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] | 50.000 | 2.250 |
High resolution limit [Å] | 2.190 | 2.190 |
Rmerge | 0.109 | 2.917 |
Rpim | 0.073 | 2.009 |
Number of reflections | 97368 | 4213 |
<I/σ(I)> | 6 | 0.4 |
Completeness [%] | 97.8 | 86.1 |
Redundancy | 3.1 | 2.9 |
CC(1/2) | 0.996 | 0.280 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP |