8FGT
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(2,3-difluoro-5-(2-(4-methylpiperazin-1-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.464, 151.536, 107.479 |
| Unit cell angles | 90.00, 90.48, 90.00 |
Refinement procedure
| Resolution | 39.737 - 1.900 |
| R-factor | 0.2015 |
| Rwork | 0.199 |
| R-free | 0.24130 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5uo8 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.989 |
| 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] | 39.737 | 39.730 | 1.930 |
| High resolution limit [Å] | 1.900 | 10.410 | 1.900 |
| Rmerge | 0.216 | 0.082 | 4.273 |
| Rmeas | 0.229 | 0.087 | 4.552 |
| Rpim | 0.075 | 0.028 | 1.555 |
| Total number of observations | 8963 | 60786 | |
| Number of reflections | 146768 | 923 | 7271 |
| <I/σ(I)> | 5.7 | 17.2 | 0.7 |
| Completeness [%] | 100.0 | 98.4 | 100 |
| Redundancy | 9.1 | 9.7 | 8.4 |
| CC(1/2) | 0.994 | 0.996 | 0.545 |
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 |
