7TSM
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl)pyridin-2-amine bishydrochloride
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 | 2021-02-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.678, 153.119, 108.794 |
| Unit cell angles | 90.00, 90.66, 90.00 |
Refinement procedure
| Resolution | 39.100 - 1.850 |
| R-factor | 0.2005 |
| Rwork | 0.199 |
| R-free | 0.23730 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5uo8 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.991 |
| 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 | Outer shell | |
| Low resolution limit [Å] | 39.100 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.097 | 2.906 |
| Rmeas | 0.102 | 3.068 |
| Rpim | 0.032 | 0.969 |
| Total number of observations | 73988 | |
| Number of reflections | 163788 | 8095 |
| <I/σ(I)> | 12.3 | 0.9 |
| Completeness [%] | 98.8 | 98.7 |
| Redundancy | 9.3 | 9.1 |
| CC(1/2) | 0.999 | 0.703 |
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 |
