7Q8Z

Crystal structure of TTBK2 in complex with VNG1.33 (compound 27)

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	2021-04-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	55.905, 114.745, 120.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.560 - 1.570
R-factor	0.1763
Rwork	0.175
R-free	0.20330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6u0k
RMSD bond length	0.015
RMSD bond angle	1.566
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.390	46.390	1.610
High resolution limit [Å]	1.570	7.020	1.570
Rmerge	0.083	0.045	0.890
Rmeas	0.092	0.048	0.986
Rpim	0.029	0.015	0.292
Number of reflections	106725	1378	7721
<I/σ(I)>	15.7		2.4
Completeness [%]	98.2	99.7	97.4
Redundancy	10.3	9.5	11.1
CC(1/2)	0.998	0.999	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	1.6M Na/K phosphate pH 7, 5% Glycerol, 0.1M tris 8.5