4CU1
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine
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 | 57.335, 105.170, 155.044 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 87.040 - 1.890 |
R-factor | 0.17143 |
Rwork | 0.170 |
R-free | 0.20479 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.011 |
RMSD bond angle | 1.552 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.930 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.080 | 1.000 |
Number of reflections | 74481 | |
<I/σ(I)> | 28.5 | 1.2 |
Completeness [%] | 99.0 | 99.8 |
Redundancy | 4.7 | 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 |