7UAO
Structure of human endothelial nitric oxide synthase heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine)
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 | 2022-03-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.488, 152.846, 108.741 |
Unit cell angles | 90.00, 90.75, 90.00 |
Refinement procedure
Resolution | 39.062 - 1.900 |
R-factor | 0.2027 |
Rwork | 0.201 |
R-free | 0.24550 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5uo8 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.007 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | REFMAC |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.062 | 39.050 | 1.930 |
High resolution limit [Å] | 1.900 | 10.410 | 1.900 |
Rmerge | 0.181 | 0.086 | 3.738 |
Rmeas | 0.215 | 0.101 | 4.446 |
Rpim | 0.114 | 0.051 | 2.377 |
Number of reflections | 149709 | 951 | 7412 |
<I/σ(I)> | 3.6 | 0.5 | |
Completeness [%] | 98.3 | 98.3 | 98.5 |
Redundancy | 3.5 | 3.7 | 3.4 |
CC(1/2) | 0.980 | 0.984 | 0.361 |
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 |