5UOC
Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-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 | 2016-06-04 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.961, 153.504, 109.734 |
Unit cell angles | 90.00, 90.62, 90.00 |
Refinement procedure
Resolution | 39.055 - 2.200 |
R-factor | 0.2155 |
Rwork | 0.212 |
R-free | 0.28750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d1p |
RMSD bond length | 0.011 |
RMSD bond angle | 1.127 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.260 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.159 | 4.279 |
Rpim | 0.107 | 2.846 |
Number of reflections | 98354 | 4839 |
<I/σ(I)> | 6.3 | 0.3 |
Completeness [%] | 99.6 | 99.6 |
Redundancy | 6.2 | 6.3 |
CC(1/2) | 0.997 | 0.429 |
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 |