4D33
Structure of bovine endothelial nitric oxide synthase heme domain in complex with (N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3- fluorophenethyl)ethane-1,2-diamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-28 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.936, 105.126, 154.388 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.623 - 2.087 |
R-factor | 0.1672 |
Rwork | 0.165 |
R-free | 0.20950 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.236 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.140 |
High resolution limit [Å] | 2.090 | 2.090 |
Rmerge | 0.120 | 0.980 |
Number of reflections | 55431 | |
<I/σ(I)> | 18 | 0.9 |
Completeness [%] | 99.8 | 100 |
Redundancy | 4.8 | 4.5 |
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 |