6QXU

Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999881
Spacegroup name	C 2 2 21
Unit cell lengths	77.940, 94.640, 62.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	13.790 - 1.200
R-factor	0.19
Rwork	0.189
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In-house structure
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.290	1.270
High resolution limit [Å]	1.200	1.200
Rmeas	0.053	1.255
Number of reflections	70543	11113
<I/σ(I)>	14.8	1.2
Completeness [%]	96.6	95
Redundancy	6.2	5.1
CC(1/2)	0.999	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	1.0 M Ammonium Sulfate, 0.1 M HEPES pH 7.0, 0.5% w/v PEG 8000