4UPR
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N,N''-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-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 | 58.160, 106.732, 157.560 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.350 - 1.930 |
R-factor | 0.17306 |
Rwork | 0.171 |
R-free | 0.20678 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.011 |
RMSD bond angle | 1.442 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.030 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.060 | 1.280 |
Number of reflections | 73247 | |
<I/σ(I)> | 17.6 | 1.4 |
Completeness [%] | 99.7 | 99.9 |
Redundancy | 5.5 | 5.5 |
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 |