7Q90

Crystal structure of TTBK2 in complex with VNG1.63 (compound 32)

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	55.906, 114.820, 120.703
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.400 - 1.600
R-factor	0.1915
Rwork	0.190
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6u0k
RMSD bond length	0.016
RMSD bond angle	1.574
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]	46.400	46.400	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.097	0.045	0.990
Rmeas	0.106	0.048	1.101
Rpim	0.033	0.015	0.334
Number of reflections	102884	1308	7523
<I/σ(I)>	16.9		2.4
Completeness [%]	99.8	99.7	99.9
Redundancy	10.1	9.3	10.6
CC(1/2)	0.998	0.999	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	1.6M Na/K phosphate pH 7, 5% Glycerol, 0.1M tris 8.0