4N4T

Co-crystal structure of tankyrase 1 with compound 3 [(4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one]

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
Spacegroup name	P 21 21 21
Unit cell lengths	41.944, 77.879, 147.647
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.315
Rwork	0.251
R-free	0.27500
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
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.300
Number of reflections	21761
Completeness [%]	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2-0.4 M DiAmmonium Tartrate, 12.5-25% PEG 3350, pH 5.0-6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K