7TS2
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-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 | 2021-07-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.319, 118.679, 164.995 |
Unit cell angles | 90.00, 90.13, 90.00 |
Refinement procedure
Resolution | 38.970 - 1.976 |
R-factor | 0.1843 |
Rwork | 0.182 |
R-free | 0.22980 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.098 |
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] | 39.560 | 39.560 | 2.010 |
High resolution limit [Å] | 1.976 | 10.820 | 1.976 |
Rmerge | 0.231 | 0.069 | 2.028 |
Rmeas | 0.244 | 0.072 | 2.266 |
Rpim | 0.077 | 0.022 | 0.989 |
Total number of observations | 9627 | 30741 | |
Number of reflections | 139658 | 878 | 6060 |
<I/σ(I)> | 8.4 | 29.2 | 0.8 |
Completeness [%] | 99.1 | 98 | 85.8 |
Redundancy | 9.5 | 11 | 5.1 |
CC(1/2) | 0.994 | 0.998 | 0.438 |
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 |