9MWX
Structure of human endothelial nitric oxide synthase heme domain bound withN-(4-(2-((3-(thiazole-5-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-5-carboximidamide
This is a non-PDB format compatible entry.
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 | 2024-04-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97947 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.525, 153.031, 108.520 |
| Unit cell angles | 90.00, 90.63, 90.00 |
Refinement procedure
| Resolution | 38.987 - 1.839 |
| R-factor | 0.2 |
| Rwork | 0.198 |
| R-free | 0.23440 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.088 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.990 | 1.870 |
| High resolution limit [Å] | 1.839 | 1.840 |
| Rmerge | 0.163 | 1.643 |
| Rmeas | 0.174 | 1.854 |
| Rpim | 0.062 | 0.844 |
| Number of reflections | 164549 | 6374 |
| <I/σ(I)> | 6.7 | |
| Completeness [%] | 97.9 | 59.2 |
| Redundancy | 7.3 | 4.6 |
| CC(1/2) | 0.992 | 0.592 |
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 |
