7TSH
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)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 | 2021-05-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.798, 152.740, 108.589 |
| Unit cell angles | 90.00, 90.72, 90.00 |
Refinement procedure
| Resolution | 39.106 - 2.145 |
| R-factor | 0.2169 |
| Rwork | 0.214 |
| R-free | 0.27040 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5uo8 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.018 |
| 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] | 39.106 | 39.100 | 2.180 |
| High resolution limit [Å] | 2.145 | 11.750 | 2.145 |
| Rmerge | 0.222 | 0.093 | 2.754 |
| Rmeas | 0.250 | 0.103 | 3.130 |
| Rpim | 0.113 | 0.045 | 1.460 |
| Total number of observations | 3188 | 19884 | |
| Number of reflections | 104379 | 657 | 4726 |
| <I/σ(I)> | 3.6 | 9.7 | 0.5 |
| Completeness [%] | 98.2 | 97.5 | 90.2 |
| Redundancy | 4.6 | 4.9 | 4.2 |
| CC(1/2) | 0.984 | 0.986 | 0.343 |
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 |
