8FGE
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 4-(difluoromethyl)-6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine dihydrochloride
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 | 2022-06-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.000 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 48.953, 113.846, 163.630 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.726 - 1.890 |
R-factor | 0.2109 |
Rwork | 0.209 |
R-free | 0.24820 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 7ts9 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.979 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX (Jan 10, 2022) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.730 | 1.920 |
High resolution limit [Å] | 1.880 | 1.880 |
Rmerge | 0.128 | 6.356 |
Rmeas | 0.134 | 6.637 |
Rpim | 0.039 | 1.896 |
Number of reflections | 37540 | 2347 |
<I/σ(I)> | 10 | |
Completeness [%] | 100.0 | 99.3 |
Redundancy | 11.9 | 12.1 |
CC(1/2) | 0.999 | 0.641 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH |