6H13
Crystal structure of TcACHE complexed to1-(4-((Methyl((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)pyridin-2-yl)-3-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-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) | 0.87 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 91.740, 105.460, 150.460 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.930 - 2.800 |
R-factor | 0.1973 |
Rwork | 0.197 |
R-free | 0.23440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xi4 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.028 |
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] | 19.930 | 2.900 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.138 | 0.680 |
Number of reflections | 36481 | 3584 |
<I/σ(I)> | 10.4 | 2.3 |
Completeness [%] | 99.3 | 99.64 |
Redundancy | 5 | 3.8 |
CC(1/2) | 0.995 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 50 mM MES pH 6.0, 30% PEG 200 |