7ZHN

Crystal structure of TTBK1 in complex with AMG28

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99999
Spacegroup name	C 1 2 1
Unit cell lengths	171.752, 39.556, 49.715
Unit cell angles	90.00, 103.23, 90.00

Refinement procedure

Resolution	46.780 - 1.850
R-factor	0.1915
Rwork	0.190
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7q8w
RMSD bond length	0.014
RMSD bond angle	1.515
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.400	48.400	1.910
High resolution limit [Å]	1.850	7.170	1.850
Rmerge	0.086	0.031	0.884
Rmeas	0.102	0.034	1.058
Rpim	0.039	0.013	0.413
Number of reflections	28144	527	2758
<I/σ(I)>	13.4		1.9
Completeness [%]	100.0	99.7	99.9
Redundancy	6.7	6.7	6.4
CC(1/2)	0.999	0.999	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	14-23% PEG 3350, 0.2 M sodium acetate pH 7.0 and 0.1 M tris pH 7.5-9.0