4D37
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl) pyrimidin-4-yl]ethanamine
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 | 2014-09-20 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.240, 106.380, 156.550 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 63.047 - 2.100 |
R-factor | 0.1839 |
Rwork | 0.181 |
R-free | 0.22920 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.008 |
RMSD bond angle | 1.137 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.190 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.090 | 1.500 |
Number of reflections | 57273 | |
<I/σ(I)> | 8.6 | 0.9 |
Completeness [%] | 99.4 | 99.4 |
Redundancy | 4.9 | 5 |
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 |