9MWQ
Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(isoxazole-3-carboximidamido)benzyl)amino)ethyl)phenyl)isoxazole-3-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 | 59.731, 152.866, 108.754 |
| Unit cell angles | 90.00, 90.76, 90.00 |
Refinement procedure
| Resolution | 38.765 - 1.938 |
| R-factor | 0.1737 |
| Rwork | 0.172 |
| R-free | 0.21090 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.997 |
| 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] | 39.130 | 1.970 |
| High resolution limit [Å] | 1.938 | 1.940 |
| Rmerge | 0.192 | 2.320 |
| Rmeas | 0.204 | 2.485 |
| Rpim | 0.068 | 0.876 |
| Number of reflections | 143641 | 6642 |
| <I/σ(I)> | 5.9 | |
| Completeness [%] | 99.7 | 93.5 |
| Redundancy | 8.6 | 7.6 |
| CC(1/2) | 0.993 | 0.490 |
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 |
