5NT4
Crystal structure of TNKS2 in complex with 2-[4-(morpholin-4-yl)phenyl]-3,4-dihydroquinazolin-4-one
Experimental 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 | 2014-11-20 |
Detector | DECTRIS PILATUS3 R CdTe 300K |
Wavelength(s) | 0.96500 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 90.060, 98.150, 118.380 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.080 - 1.900 |
R-factor | 0.17479 |
Rwork | 0.173 |
R-free | 0.20412 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u9h |
RMSD bond length | 0.012 |
RMSD bond angle | 1.520 |
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] | 49.080 |
High resolution limit [Å] | 1.900 |
Rmerge | 0.116 |
Number of reflections | 41600 |
<I/σ(I)> | 11.4 |
Completeness [%] | 100.0 |
Redundancy | 6.69 |
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% PEG3350 |