5NVE
Crystal structure of TNKS2 in complex with 2-(4-ethoxyphenyl)-3,4-dihydroquinazolin-4-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-09-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.953723 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 90.750, 98.400, 118.990 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.470 - 1.500 |
R-factor | 0.17908 |
Rwork | 0.178 |
R-free | 0.19570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u9h |
RMSD bond length | 0.009 |
RMSD bond angle | 1.360 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 45.470 |
High resolution limit [Å] | 1.500 |
Rmerge | 0.077 |
Number of reflections | 84984 |
<I/σ(I)> | 10.69 |
Completeness [%] | 99.8 |
Redundancy | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2 M LISO4, 0.1 M TRIS HCL, 24/26 % PEG3350 |