9Q58
Structure of human endothelial nitric oxide synthase heme domain bound with 6-((5-(2-(4,4-difluoropiperidin-1-yl)ethyl-2,3-difluorophenoxy)methyl)-4-methylpyridin-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 | 2024-02-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.215, 153.336, 109.119 |
| Unit cell angles | 90.00, 90.72, 90.00 |
Refinement procedure
| Resolution | 39.323 - 2.030 |
| R-factor | 0.2079 |
| Rwork | 0.205 |
| R-free | 0.25850 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.019 |
| 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] | 39.323 | 2.060 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.168 | 3.832 |
| Rmeas | 0.182 | 4.189 |
| Rpim | 0.071 | 1.666 |
| Number of reflections | 125615 | 6163 |
| <I/σ(I)> | 5.8 | |
| Completeness [%] | 98.7 | 98.3 |
| Redundancy | 6.3 | 6 |
| CC(1/2) | 0.995 | 0.402 |
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 |
