8UFR
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-12-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.491, 152.859, 108.942 |
| Unit cell angles | 90.00, 90.86, 90.00 |
Refinement procedure
| Resolution | 39.120 - 1.871 |
| R-factor | 0.2093 |
| Rwork | 0.207 |
| R-free | 0.25100 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.088 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.120 | 1.900 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.122 | 4.185 |
| Rmeas | 0.137 | 4.775 |
| Rpim | 0.062 | 2.247 |
| Total number of observations | 733024 | 30869 |
| Number of reflections | 157245 | 7360 |
| <I/σ(I)> | 6.3 | 0.6 |
| Completeness [%] | 98.0 | |
| Redundancy | 4.7 | 4.2 |
| CC(1/2) | 0.995 | 0.285 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP |
