4U6A

X-ray crystal structure of human TNKS in complex with a small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-08-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97939
Spacegroup name	I 21 21 21
Unit cell lengths	81.380, 80.980, 84.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.310 - 2.370
R-factor	0.194
Rwork	0.191
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rf5
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	Aimless (0.3.5)
Phasing software	PHASER (2.5.6)
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.310		2.430
High resolution limit [Å]	2.370	10.600	2.370
Rmerge		0.034	0.918
Rmeas		0.045	1.178
Number of reflections	11373	231	1495
<I/σ(I)>	8.4	17.97	1.53
Completeness [%]	98.3	94.7	93.8
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.1 M MES pH 6.0, 0.1 M ammonium tartrate, 12-16% w/v PEG 3350