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 |
