5UOB
Structure of human endothelial nitric oxide synthase heme domain in complex with (R)-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 | 2016-11-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 57.534, 153.951, 109.828 |
Unit cell angles | 90.00, 90.57, 90.00 |
Refinement procedure
Resolution | 38.488 - 2.292 |
R-factor | 0.2234 |
Rwork | 0.221 |
R-free | 0.27880 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4d1p |
RMSD bond length | 0.010 |
RMSD bond angle | 1.192 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.350 |
High resolution limit [Å] | 2.290 | 2.290 |
Rmerge | 0.183 | 3.230 |
Rpim | 0.057 | 1.811 |
Number of reflections | 84945 | 3703 |
<I/σ(I)> | 8.3 | 0.4 |
Completeness [%] | 99.0 | 82.5 |
Redundancy | 10.7 | 3.8 |
CC(1/2) | 0.998 | 0.346 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 12-15% PEG3350, 0.1M BIS-TRIS,0.2-0.3M MG ACETATE, 0.1M GdCl3,10% glycerol, 5 MM TCEP |