7Q8W

Crystal structure of TTBK1 in complex with VNG1.35 (compound 23)

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	2021-07-05
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00002
Spacegroup name	C 1 2 1
Unit cell lengths	171.246, 39.910, 49.366
Unit cell angles	90.00, 103.63, 90.00

Refinement procedure

Resolution	47.970 - 2.020
R-factor	0.1811
Rwork	0.179
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jxx
RMSD bond length	0.012
RMSD bond angle	1.378
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]	47.970	47.970	2.090
High resolution limit [Å]	2.020	7.820	2.020
Rmerge	0.036	0.020	0.791
Rmeas	0.043	0.022	0.954
Rpim	0.017	0.009	0.376
Number of reflections	21353	411	2092
<I/σ(I)>	19.9		2
Completeness [%]	98.9	99.7	98.4
Redundancy	6.3	6	6.4
CC(1/2)	1.000	1.000	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	26% PEG 3350, 0.2M sodium acetate, 0.1M tris 7.5