7TSK
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)prop-1-yn-1-yl)pyridin-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 | 2021-01-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.745, 154.022, 109.190 |
| Unit cell angles | 90.00, 90.49, 90.00 |
Refinement procedure
| Resolution | 36.401 - 2.049 |
| R-factor | 0.21 |
| Rwork | 0.207 |
| R-free | 0.26360 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5uo8 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.006 |
| 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] | 39.140 | 39.140 | 2.080 |
| High resolution limit [Å] | 2.049 | 11.220 | 2.050 |
| Rmerge | 0.125 | 0.085 | 1.518 |
| Rmeas | 0.149 | 0.100 | 1.813 |
| Rpim | 0.080 | 0.054 | 0.983 |
| Total number of observations | 2491 | 16874 | |
| Number of reflections | 112052 | 760 | 5296 |
| <I/σ(I)> | 5.3 | 13.8 | 0.8 |
| Completeness [%] | 90.8 | 97.2 | 86.8 |
| Redundancy | 3.4 | 3.3 | 3.2 |
| CC(1/2) | 0.988 | 0.986 | 0.424 |
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 |
