7AMD
In situ assembly of choline acetyltransferase ligands by a hydrothiolation reaction reveals key determinants for inhibitor design
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-10-25 |
Detector | DECTRIS PILATUS3 X 2M |
Wavelength(s) | 0.87313 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.614, 71.836, 169.597 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.920 - 2.250 |
R-factor | 0.1789 |
Rwork | 0.177 |
R-free | 0.21040 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2fy2 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.932 |
Data reduction software | XDS (Jan 26, 2018) |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHENIX (1.14_3260) |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.920 | 2.320 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.092 | 0.438 |
Rmeas | 0.104 | 0.493 |
Rpim | 0.047 | 0.221 |
Number of reflections | 32030 | 2939 |
<I/σ(I)> | 11.1 | |
Completeness [%] | 99.0 | 99.7 |
Redundancy | 4.3 | 4.4 |
CC(1/2) | 0.996 | 0.862 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 10% (w/v) PEG 3350, 0.1M tris-HCl pH 8.5 |