9MZ1
Structure of human endothelial nitric oxide synthase heme domain bound with 7-(3-aminomethyl)phenyl-6-fluoro-4-methylquinoin-2-amine
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 | 2022-05-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.382, 152.698, 108.875 |
| Unit cell angles | 90.00, 90.92, 90.00 |
Refinement procedure
| Resolution | 39.098 - 2.050 |
| R-factor | 0.1837 |
| Rwork | 0.182 |
| R-free | 0.22410 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.010 |
| 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] | 39.100 | 2.090 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.110 | 1.798 |
| Rmeas | 0.130 | 2.150 |
| Rpim | 0.069 | 1.162 |
| Total number of observations | 418183 | |
| Number of reflections | 118787 | 5716 |
| <I/σ(I)> | 6.6 | |
| Completeness [%] | 98.1 | 96.3 |
| Redundancy | 3.5 | 3.3 |
| CC(1/2) | 0.994 | 0.339 |
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 |
