9CW5
Structure of human endothelial nitric oxide synthase heme domain bound with 4-methyl-6-(3-((methylamino)methyl)-5-(trifluoromethyl)phenyl)pyridin-2-amine dihydrochloride
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-03-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.159, 151.847, 107.829 |
| Unit cell angles | 90.00, 90.73, 90.00 |
Refinement procedure
| Resolution | 46.660 - 1.880 |
| R-factor | 0.1887 |
| Rwork | 0.187 |
| R-free | 0.22840 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.982 |
| 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] | 46.660 | 1.910 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rmerge | 0.086 | 1.407 |
| Rmeas | 0.101 | 1.691 |
| Rpim | 0.052 | 0.919 |
| Total number of observations | 563123 | 23815 |
| Number of reflections | 154010 | 7585 |
| <I/σ(I)> | 6.9 | 0.8 |
| Completeness [%] | 99.9 | |
| Redundancy | 3.7 | 3.1 |
| CC(1/2) | 0.997 | 0.400 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 278 | 10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP |
