4UPS
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl) phenyl]thiophene-2-carboximidamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-06-08 |
Detector | DECTRIS PILATUS |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.776, 106.474, 157.187 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.330 - 1.950 |
R-factor | 0.17888 |
Rwork | 0.177 |
R-free | 0.21285 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.011 |
RMSD bond angle | 1.540 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | R |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.060 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.060 | 1.300 |
Number of reflections | 70837 | |
<I/σ(I)> | 15.4 | 1.38 |
Completeness [%] | 97.3 | 97.3 |
Redundancy | 5 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6 | 20-22% PEG3350 0.1M CACODYLATE, PH6.0 140-200 MM MG ACETATE 5 MM TCEP |