7S3Y
Structure ofrat neuronal nitric oxide synthase heme domain in complex with 7-((3-(2-(6-aminopyridin-2-yl)ethyl)phenoxy)methyl)quinolin-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 | 2017-12-03 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.430, 110.381, 163.580 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.887 - 2.080 |
R-factor | 0.192 |
Rwork | 0.190 |
R-free | 0.23400 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.007 |
RMSD bond angle | 0.966 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.32) |
Refinement software | PHENIX (1.11.1-2575_1496) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 65.720 | 65.720 | 2.140 |
High resolution limit [Å] | 2.080 | 9.070 | 2.080 |
Rmerge | 0.151 | 0.032 | 2.936 |
Rmeas | 0.166 | 0.036 | 3.231 |
Rpim | 0.070 | 0.016 | 1.332 |
Total number of observations | 3914 | 23883 | |
Number of reflections | 105537 | 777 | 4248 |
<I/σ(I)> | 8 | 28.1 | 0.7 |
Completeness [%] | 98.4 | 97.5 | 97.7 |
Redundancy | 5.5 | 5 | 5.6 |
CC(1/2) | 0.997 | 0.999 | 0.432 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.8 | 277 | 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH |