8FGH
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methoxypyridin-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 | 2021-06-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9794 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.019, 122.354, 164.820 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.201 - 2.170 |
R-factor | 0.2093 |
Rwork | 0.206 |
R-free | 0.26430 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 7ts7 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.988 |
Data reduction software | XDS |
Data scaling software | Aimless (0.2.8) |
Phasing software | REFMAC |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 82.410 | 82.410 | 2.210 |
High resolution limit [Å] | 2.170 | 11.890 | 2.170 |
Rmerge | 0.183 | 0.040 | 2.042 |
Rmeas | 0.216 | 0.048 | 2.386 |
Rpim | 0.112 | 0.026 | 1.215 |
Total number of observations | 370880 | 2797 | 18793 |
Number of reflections | 107704 | 711 | 5245 |
<I/σ(I)> | 4.9 | 20.4 | 0.7 |
Completeness [%] | 99.0 | 99.7 | 98.9 |
Redundancy | 3.4 | 3.9 | 3.6 |
CC(1/2) | 0.984 | 0.929 | 0.346 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 277 | 8% PEG3350 35mM citric acid 65mM Bis-Tris-Propane 10% glycerol 5mM TCEP |