8FGR
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-aminoethyl)-2,3-difluorophenethyl)-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 | 2021-10-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.783, 150.897, 107.428 |
Unit cell angles | 90.00, 90.60, 90.00 |
Refinement procedure
Resolution | 48.604 - 1.980 |
R-factor | 0.2105 |
Rwork | 0.208 |
R-free | 0.26260 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5uo8 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.020 |
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 | Outer shell | |
Low resolution limit [Å] | 48.990 | 2.010 |
High resolution limit [Å] | 1.980 | 1.980 |
Rmerge | 0.166 | 2.438 |
Rmeas | 0.186 | 2.725 |
Rpim | 0.083 | 1.201 |
Number of reflections | 129833 | 6425 |
<I/σ(I)> | 4.6 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 4.6 | 4.7 |
CC(1/2) | 0.993 | 0.395 |
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 |