8UFU
Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-4-methylquinolin-2-amine
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 | 2020-05-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.673, 152.827, 109.162 |
| Unit cell angles | 90.00, 90.82, 90.00 |
Refinement procedure
| Resolution | 38.743 - 2.050 |
| R-factor | 0.2073 |
| Rwork | 0.205 |
| R-free | 0.25600 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.021 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.200 | 2.080 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.159 | 4.131 |
| Rmeas | 0.180 | 4.716 |
| Rpim | 0.084 | 2.242 |
| Total number of observations | 519769 | |
| Number of reflections | 118090 | 5346 |
| <I/σ(I)> | 5.4 | |
| Completeness [%] | 96.5 | 88.8 |
| Redundancy | 4.4 | 4.2 |
| CC(1/2) | 0.992 | 0.282 |
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 |
