7AIW
Crystal structure of Torpedo Californica acetylcholinesterase in complex with (E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide
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 | 2015-04-29 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.87260 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 91.930, 106.510, 150.680 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.081 - 1.900 |
R-factor | 0.1912 |
Rwork | 0.190 |
R-free | 0.22360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xi4 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.975 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.960 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.072 | 0.702 |
Number of reflections | 115995 | 11815 |
<I/σ(I)> | 10.21 | 1.8 |
Completeness [%] | 97.6 | |
Redundancy | 3.4 | 3.4 |
CC(1/2) | 0.998 | 0.807 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 50 mM MES 28-32% PEG 200 |