8UFP
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-07-12 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.070, 122.061, 164.850 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 68.309 - 1.900 |
R-factor | 0.1965 |
Rwork | 0.195 |
R-free | 0.23670 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.007 |
RMSD bond angle | 0.937 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((1.11.1-2575_1496: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 68.310 | 1.940 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.184 | 2.972 |
Rmeas | 0.193 | 3.120 |
Rpim | 0.059 | 0.939 |
Total number of observations | 881826 | 49986 |
Number of reflections | 83613 | 4568 |
<I/σ(I)> | 7.6 | 0.9 |
Completeness [%] | 99.8 | |
Redundancy | 10.5 | 10.9 |
CC(1/2) | 0.997 | 0.769 |
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 |