6H12
Crystal structure of TcACHE complexed to 1-(6-Oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)pyridin-2-yl)urea
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-12-08 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.872600 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 91.270, 105.090, 149.690 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.840 - 2.200 |
R-factor | 0.1722 |
Rwork | 0.171 |
R-free | 0.21250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xi4 |
RMSD bond length | 0.009 |
RMSD bond angle | 0.963 |
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] | 19.840 | 2.260 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.092 | 0.587 |
Number of reflections | 73534 | 3584 |
<I/σ(I)> | 13.6 | 2.8 |
Completeness [%] | 99.6 | 99.78 |
Redundancy | 5.7 | 6.3 |
CC(1/2) | 0.999 | 0.995 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 30% PEG 200/50 mM MES pH 6.0 |