5VVB
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-01-30 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.310, 153.050, 108.681 |
Unit cell angles | 90.00, 90.75, 90.00 |
Refinement procedure
Resolution | 55.299 - 2.150 |
R-factor | 0.2054 |
Rwork | 0.202 |
R-free | 0.26760 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4d1p |
RMSD bond length | 0.009 |
RMSD bond angle | 1.173 |
Data reduction software | iMOSFLM (7.2.1) |
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] | 56.000 | 2.210 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.151 | 1.241 |
Rpim | 0.151 | 1.241 |
Number of reflections | 96561 | 4733 |
<I/σ(I)> | 4.2 | 0.8 |
Completeness [%] | 92.6 | 90.5 |
Redundancy | 2.7 | 2.7 |
CC(1/2) | 0.984 | 0.388 |
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 |