9CW2
Structure of human endothelial nitric oxide synthase heme domain bound with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine dihydrochloride
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 | 2021-10-17 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.924, 151.386, 107.476 |
| Unit cell angles | 90.00, 90.62, 90.00 |
Refinement procedure
| Resolution | 49.097 - 2.100 |
| R-factor | 0.2198 |
| Rwork | 0.217 |
| R-free | 0.27690 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.051 |
| 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] | 49.100 | 49.100 | 2.140 |
| High resolution limit [Å] | 2.100 | 11.500 | 2.100 |
| Rmerge | 0.183 | 0.053 | 2.533 |
| Rmeas | 0.206 | 0.059 | 2.849 |
| Rpim | 0.094 | 0.026 | 1.294 |
| Total number of observations | 496620 | 3379 | 25060 |
| Number of reflections | 109241 | 690 | 5387 |
| <I/σ(I)> | 3.8 | 12.7 | 0.5 |
| Completeness [%] | 99.7 | 98.9 | 99.6 |
| Redundancy | 4.5 | 4.9 | 4.7 |
| CC(1/2) | 0.991 | 0.996 | 0.275 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 278 | 10-12% PEG3350, 0.1M Bis-Tris, 0.2-0.3M Magnesium Acetate, 0.1M GdCl3, 10% Glycerol, 5 mM TCEP |
