5VVA
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-16 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.18 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.270, 105.950, 155.410 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 87.542 - 2.550 |
R-factor | 0.1859 |
Rwork | 0.182 |
R-free | 0.25400 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1nse |
RMSD bond length | 0.010 |
RMSD bond angle | 1.305 |
Data reduction software | iMOSFLM (7.2.1) |
Data scaling software | Aimless (0.5.8) |
Phasing software | REFMAC (5.8.0049) |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 90.000 | 2.730 |
High resolution limit [Å] | 2.550 | 2.550 |
Rmerge | 0.085 | 1.288 |
Rpim | 0.077 | 1.184 |
Number of reflections | 31268 | 3658 |
<I/σ(I)> | 9.3 | 0.9 |
Completeness [%] | 99.0 | 97.1 |
Redundancy | 3.7 | 3.6 |
CC(1/2) | 0.997 | 0.276 |
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 |