6G1W
Crystal structure of Torpedo Californica acetylcholinesterase in complex with 2-{1-[2-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1H-1,2,3-triazol-4-yl}-N-[4-(hydroxy)-3-methoxybenzyl]acetamide
Replaces: 6FOVExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-04-29 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 91.820, 106.810, 151.670 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.700 - 1.900 |
R-factor | 0.1896 |
Rwork | 0.188 |
R-free | 0.21770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xi4 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.846 |
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] | 45.700 | 1.968 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.128 | 1.286 |
Number of reflections | 117742 | 11618 |
<I/σ(I)> | 8.8 | 1 |
Completeness [%] | 99.7 | 99.38 |
Redundancy | 7.7 | 7.5 |
CC(1/2) | 0.998 | 0.588 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 30% PEG 200/50 mM MES pH 6.0 |