4D39
Structure of bovine endothelial nitric oxide synthase heme domain in complex with2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(3-cyanobenzyl) ethan-1-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-07-29 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.756, 106.122, 156.308 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.077 - 2.000 |
| R-factor | 0.1747 |
| Rwork | 0.172 |
| R-free | 0.22200 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.154 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.130 | 1.500 |
| Number of reflections | 65857 | |
| <I/σ(I)> | 8.2 | 0.7 |
| Completeness [%] | 99.6 | 95.8 |
| Redundancy | 5.1 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 20-22% PEG3350, 0.1 M CACODYLATE, 150-200 MM MG ACETATE, 5 MM TCEP, pH 6.0 |
