4D3A
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-(3-fluorophenyl)-N-2-(2-(5-methyl-1H-imidazol-1-yl) pyrimidin-4-yl)ethylpropan-1-amine
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 | 2014-07-29 |
Detector | MARMOSAIC 325 mm CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.623, 105.877, 155.952 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.988 - 2.252 |
R-factor | 0.1645 |
Rwork | 0.162 |
R-free | 0.21040 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.101 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.290 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.080 | 1.340 |
Number of reflections | 45581 | |
<I/σ(I)> | 15.2 | 1.1 |
Completeness [%] | 99.0 | 97.4 |
Redundancy | 4.1 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6 | 20-22% PEG3350, 0.1 M CACODYLATE, 150-200 MM MG ACETATE, 5 MM TCEP, pH 6.0 |