9MZ4
Structure of human endothelial nitric oxide synthase heme domain bound 7-(3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl)-6-fluoro-4-methylquinolin-2-amine
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-05-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97947 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.811, 151.138, 107.785 |
| Unit cell angles | 90.00, 90.61, 90.00 |
Refinement procedure
| Resolution | 46.411 - 1.940 |
| R-factor | 0.2064 |
| Rwork | 0.204 |
| R-free | 0.25360 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.017 |
| 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] | 49.050 | 1.970 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.157 | 3.462 |
| Rmeas | 0.175 | 3.847 |
| Rpim | 0.075 | 1.654 |
| Total number of observations | 682371 | |
| Number of reflections | 136728 | 6757 |
| <I/σ(I)> | 4 | |
| Completeness [%] | 98.6 | 98.4 |
| Redundancy | 5 | 5 |
| CC(1/2) | 0.994 | 0.240 |
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 |
