4C3A
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy) methyl)pyrrolidin-3-yl)oxy) methyl)-4-methylpyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-01-20 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.721, 106.251, 156.665 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.300 - 2.200 |
R-factor | 0.16778 |
Rwork | 0.166 |
R-free | 0.21184 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.011 |
RMSD bond angle | 1.484 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | HKL-2000 |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.240 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.060 | 0.710 |
Number of reflections | 49165 | |
<I/σ(I)> | 25.1 | 2.1 |
Completeness [%] | 98.4 | 99.7 |
Redundancy | 4.1 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6 | 18-20% PEG3350, 0.1 M CACODYLATE, 200 MM MG ACETATE, 5 MM TCEP, pH 6.0 |