8FGQ
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-6-methylpyrimidin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-02-24 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.569, 151.480, 108.348 |
| Unit cell angles | 90.00, 91.08, 90.00 |
Refinement procedure
| Resolution | 75.785 - 2.200 |
| R-factor | 0.1951 |
| Rwork | 0.193 |
| R-free | 0.24620 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5uo8 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.060 |
| Data reduction software | MOSFLM |
| 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] | 75.785 | 75.740 | 2.240 |
| High resolution limit [Å] | 2.200 | 12.050 | 2.200 |
| Rmerge | 0.172 | 0.087 | 1.278 |
| Rmeas | 0.203 | 0.102 | 1.500 |
| Rpim | 0.106 | 0.052 | 0.781 |
| Total number of observations | 2245 | 17286 | |
| Number of reflections | 97129 | 619 | 4755 |
| <I/σ(I)> | 5 | 11.5 | 1.2 |
| Completeness [%] | 99.9 | 99.7 | 99.9 |
| Redundancy | 3.6 | 3.6 | 3.6 |
| CC(1/2) | 0.966 | 0.983 | 0.312 |
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 |
