4CWY
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-(5-(((3R,4R)-4-((6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL) PYRROLIDIN-3-YL)OXY)PENTYL)-4-METHYLPYRIDIN-2-AMINE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-12-04 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.877, 106.469, 156.966 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.080 - 2.150 |
R-factor | 0.1689 |
Rwork | 0.167 |
R-free | 0.20375 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.010 |
RMSD bond angle | 1.943 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.190 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.070 | 0.620 |
Number of reflections | 53726 | |
<I/σ(I)> | 32.7 | 2.3 |
Completeness [%] | 99.8 | 100 |
Redundancy | 5.7 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6 | 20-22% PEG3350 0.1M CACODYLATE, PH 6.0 150-200 MM MG ACETATE 5 MM TCEP |