7TS7
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)pyridin-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) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.290, 118.374, 164.912 |
Unit cell angles | 90.00, 90.10, 90.00 |
Refinement procedure
Resolution | 39.196 - 1.900 |
R-factor | 0.192 |
Rwork | 0.190 |
R-free | 0.23830 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.980 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | REFMAC |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.460 | 39.460 | 1.930 |
High resolution limit [Å] | 1.900 | 10.410 | 1.900 |
Rmerge | 0.163 | 0.046 | 3.506 |
Rmeas | 0.183 | 0.051 | 3.980 |
Rpim | 0.082 | 0.022 | 1.844 |
Total number of observations | 723511 | 4851 | 34289 |
Number of reflections | 157574 | 986 | 7832 |
<I/σ(I)> | 5.1 | 18.8 | 0.4 |
Completeness [%] | 99.9 | 98.2 | 99.8 |
Redundancy | 4.6 | 4.9 | 4.4 |
CC(1/2) | 0.993 | 0.997 | 0.566 |
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 |