9MWV
Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)phenyl)thiophene-2-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 | 2024-05-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.756, 152.650, 108.812 |
| Unit cell angles | 90.00, 90.86, 90.00 |
Refinement procedure
| Resolution | 39.172 - 1.896 |
| R-factor | 0.1832 |
| Rwork | 0.181 |
| R-free | 0.21850 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.987 |
| 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] | 39.172 | 1.930 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.116 | 1.568 |
| Rmeas | 0.136 | 1.875 |
| Rpim | 0.071 | 1.013 |
| Number of reflections | 148707 | 6449 |
| <I/σ(I)> | 5.5 | |
| Completeness [%] | 96.3 | 83.9 |
| Redundancy | 3.6 | 3.2 |
| CC(1/2) | 0.993 | 0.347 |
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 |
