9CW6
Structure of human endothelial nitric oxide synthase heme domain bound with 6-(3-chloro-5-((dimethylamino)methyl)phenyl)-4-methylpyridin-2-amine dihydrochloride
This is a non-PDB format compatible entry.
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 | 2022-07-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.486, 153.227, 108.848 |
| Unit cell angles | 90.00, 90.82, 90.00 |
Refinement procedure
| Resolution | 38.750 - 2.151 |
| R-factor | 0.2104 |
| Rwork | 0.207 |
| R-free | 0.26610 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.074 |
| 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] | 38.750 | 2.190 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.194 | 3.429 |
| Rmeas | 0.219 | 3.871 |
| Rpim | 0.099 | 1.769 |
| Total number of observations | 481842 | 23862 |
| Number of reflections | 104103 | 5172 |
| <I/σ(I)> | 4.5 | 0.7 |
| Completeness [%] | 98.6 | |
| Redundancy | 4.6 | 4.6 |
| CC(1/2) | 0.988 | 0.297 |
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 |
