8FGO
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine
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 | 2021-05-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.889, 153.487, 109.036 |
| Unit cell angles | 90.00, 90.79, 90.00 |
Refinement procedure
| Resolution | 40.049 - 1.799 |
| R-factor | 0.1903 |
| Rwork | 0.188 |
| R-free | 0.22740 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5uo8 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.962 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.049 | 40.040 | 1.830 |
| High resolution limit [Å] | 1.799 | 9.860 | 1.800 |
| Rmerge | 0.098 | 0.045 | 2.357 |
| Rmeas | 0.110 | 0.051 | 2.673 |
| Rpim | 0.049 | 0.022 | 1.232 |
| Total number of observations | 5619 | 37280 | |
| Number of reflections | 178893 | 1131 | 8709 |
| <I/σ(I)> | 9 | 35.9 | 0.7 |
| Completeness [%] | 98.5 | 98.6 | 96.5 |
| Redundancy | 4.7 | 5 | 4.3 |
| CC(1/2) | 0.998 | 0.997 | 0.365 |
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 |
