7AIV
Crystal structure of Torpedo Californica acetylcholinesterase in complex with 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide
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 | 2014-02-10 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.8731 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 92.030, 106.660, 151.470 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.984 - 2.550 |
R-factor | 0.2104 |
Rwork | 0.208 |
R-free | 0.26230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xi4 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.838 |
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 | 2.620 |
High resolution limit [Å] | 2.550 | 2.550 |
Rmerge | 0.105 | 0.655 |
Number of reflections | 48442 | 11815 |
<I/σ(I)> | 10.1 | 1.9 |
Completeness [%] | 98.2 | |
Redundancy | 3.3 | |
CC(1/2) | 0.995 | 0.807 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 50 mM MES 28-32% PEG 200 |