6NH1
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-04-15 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.264, 152.461, 108.816 |
Unit cell angles | 90.00, 90.73, 90.00 |
Refinement procedure
Resolution | 38.993 - 2.216 |
R-factor | 0.2155 |
Rwork | 0.212 |
R-free | 0.27950 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4dip |
RMSD bond length | 0.013 |
RMSD bond angle | 1.141 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX (1.11.1-2575_1496) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 | 2.260 |
High resolution limit [Å] | 2.216 | 2.220 |
Rmerge | 0.192 | 2.313 |
Rpim | 0.090 | 1.263 |
Number of reflections | 95473 | 4364 |
<I/σ(I)> | 5.5 | 0.4 |
Completeness [%] | 98.7 | 89.7 |
Redundancy | 5.4 | 4.7 |
CC(1/2) | 0.959 | 0.617 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 12-15% PEG3350, 0.1M BIS-TRIS, 0.2-0.3M MG ACETATE, 0.1M GdCl3, 10% glycerol, 5 mM TCEP |