7TS5
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(methylamino)prop-1-yn-1-yl)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 | 2021-05-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9794 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.210, 164.600, 117.960 |
Unit cell angles | 90.00, 90.01, 90.00 |
Refinement procedure
Resolution | 41.319 - 1.840 |
R-factor | 0.2152 |
Rwork | 0.213 |
R-free | 0.25720 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.937 |
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 | Outer shell | |
Low resolution limit [Å] | 95.880 | 1.870 |
High resolution limit [Å] | 1.840 | 1.840 |
Rmerge | 0.271 | 1.889 |
Rmeas | 0.309 | 2.144 |
Rpim | 0.144 | 0.994 |
Total number of observations | 709356 | 36362 |
Number of reflections | 165611 | 8325 |
<I/σ(I)> | 4.3 | 0.8 |
Completeness [%] | 96.5 | 97.5 |
Redundancy | 4.3 | 4.4 |
CC(1/2) | 0.978 | 0.307 |
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 |