7US7
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)but-1-yn-1-yl)-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 | 2022-03-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.377, 117.775, 165.297 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.140 - 1.930 |
R-factor | 0.1773 |
Rwork | 0.175 |
R-free | 0.21440 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | REFMAC |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.140 | 39.260 | 1.960 |
High resolution limit [Å] | 1.930 | 10.570 | 1.930 |
Rmerge | 0.098 | 0.039 | 1.496 |
Rmeas | 0.111 | 0.044 | 1.696 |
Rpim | 0.051 | 0.019 | 0.787 |
Total number of observations | 4578 | 33518 | |
Number of reflections | 148558 | 942 | 7332 |
<I/σ(I)> | 8.5 | 27.4 | 1 |
Completeness [%] | 98.9 | 98.2 | 99.2 |
Redundancy | 4.6 | 4.9 | 4.6 |
CC(1/2) | 0.994 | 0.997 | 0.563 |
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 |