8UFT
Structure of human endothelial nitric oxide synthase P370N mutant heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-08-12 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 60.060, 154.607, 108.575 |
Unit cell angles | 90.00, 90.73, 90.00 |
Refinement procedure
Resolution | 40.016 - 1.780 |
R-factor | 0.177 |
Rwork | 0.175 |
R-free | 0.21030 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.012 |
RMSD bond angle | 0.952 |
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] | 40.020 | 1.810 |
High resolution limit [Å] | 1.780 | 1.780 |
Rmerge | 0.119 | 2.086 |
Rmeas | 0.133 | 2.361 |
Rpim | 0.060 | 1.088 |
Total number of observations | 871466 | |
Number of reflections | 186583 | 9137 |
<I/σ(I)> | 9 | |
Completeness [%] | 98.8 | 97.9 |
Redundancy | 4.7 | 4.3 |
CC(1/2) | 0.996 | 0.488 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 8-10% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP |