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