5FJ2
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((4-CHLORO-3-((METHYLAMINO)METHYL) PHENOXY)METHYL)QUINOLIN-2-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 | 2015-02-19 |
| Detector | MAR324 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.734, 106.002, 156.241 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.060 - 2.050 |
| R-factor | 0.1757 |
| Rwork | 0.173 |
| R-free | 0.22060 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.145 |
| 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 | 2.130 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.120 | 1.500 |
| Number of reflections | 61015 | |
| <I/σ(I)> | 9.9 | 0.8 |
| Completeness [%] | 99.8 | 98.3 |
| Redundancy | 5.1 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 20-22% PEG3350 0.1M CACODYLATE, 140-200 MM MG ACETATE 5 MM TCEP, pH 6.0 |
