8FGP
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methoxypyridin-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 | 2020-09-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.091, 152.185, 108.685 |
| Unit cell angles | 90.00, 90.90, 90.00 |
Refinement procedure
| Resolution | 39.255 - 1.880 |
| R-factor | 0.1928 |
| Rwork | 0.191 |
| R-free | 0.22920 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5uo8 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.949 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.255 | 39.250 | 1.910 |
| High resolution limit [Å] | 1.880 | 10.280 | 1.880 |
| Rmerge | 0.242 | 0.085 | 4.848 |
| Rmeas | 0.252 | 0.088 | 5.247 |
| Rpim | 0.069 | 0.023 | 1.983 |
| Total number of observations | 14637 | 41479 | |
| Number of reflections | 156971 | 986 | 6070 |
| <I/σ(I)> | 6.3 | 23 | 0.4 |
| Completeness [%] | 98.9 | 98.4 | 78 |
| Redundancy | 12.8 | 14.8 | 6.8 |
| CC(1/2) | 0.995 | 0.997 | 0.342 |
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 |
