4K4F
Co-crystal structure of TNKS1 with compound 18 [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide]
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.687, 78.121, 146.644 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.900 |
Rwork | 0.280 |
R-free | 0.29000 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.440 | 2.850 |
High resolution limit [Å] | 2.750 | 2.750 |
Rmerge | 0.175 | |
Number of reflections | 13114 | |
Completeness [%] | 98.9 | 90.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 277 | 0.2/0.5 M LiCl, 7.5-20% PEG6K, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |