8FGT
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(2,3-difluoro-5-(2-(4-methylpiperazin-1-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-06-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.464, 151.536, 107.479 |
Unit cell angles | 90.00, 90.48, 90.00 |
Refinement procedure
Resolution | 39.737 - 1.900 |
R-factor | 0.2015 |
Rwork | 0.199 |
R-free | 0.24130 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5uo8 |
RMSD bond length | 0.009 |
RMSD bond angle | 0.989 |
Data reduction software | XDS |
Data scaling software | Aimless (0.2.8) |
Phasing software | REFMAC |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.737 | 39.730 | 1.930 |
High resolution limit [Å] | 1.900 | 10.410 | 1.900 |
Rmerge | 0.216 | 0.082 | 4.273 |
Rmeas | 0.229 | 0.087 | 4.552 |
Rpim | 0.075 | 0.028 | 1.555 |
Total number of observations | 8963 | 60786 | |
Number of reflections | 146768 | 923 | 7271 |
<I/σ(I)> | 5.7 | 17.2 | 0.7 |
Completeness [%] | 100.0 | 98.4 | 100 |
Redundancy | 9.1 | 9.7 | 8.4 |
CC(1/2) | 0.994 | 0.996 | 0.545 |
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 |