7OCV

Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00007
Spacegroup name	C 2 2 21
Unit cell lengths	77.737, 94.976, 62.228
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.250 - 1.432
R-factor	0.187
Rwork	0.186
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qxu
RMSD bond length	0.008
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (20-APR-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.250	1.560
High resolution limit [Å]	1.432	1.432
Rmeas	0.073
Rpim	0.028	0.489
Number of reflections	33681	1686
<I/σ(I)>	12.9
Completeness [%]	93.7
Redundancy	6.7
CC(1/2)	0.999	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	26% PEG 3350, 0.1 M HEPES, pH 7.0