6NH2
Structure of human endothelial nitric oxide synthase heme domain in complex with (R)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-07-19 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 60.329, 153.769, 108.939 |
Unit cell angles | 90.00, 90.86, 90.00 |
Refinement procedure
Resolution | 88.885 - 2.290 |
R-factor | 0.1752 |
Rwork | 0.173 |
R-free | 0.22150 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4dip |
RMSD bond length | 0.011 |
RMSD bond angle | 1.055 |
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] | 90.000 | 2.350 |
High resolution limit [Å] | 2.290 | 2.290 |
Rmerge | 0.138 | 1.295 |
Rpim | 0.125 | 1.140 |
Number of reflections | 88704 | 4517 |
<I/σ(I)> | 8.6 | 2.3 |
Completeness [%] | 99.6 | 98.5 |
Redundancy | 3.7 | 3.7 |
CC(1/2) | 0.989 | 0.445 |
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 |