7Q8V

Crystal structure of TTBK1 in complex with VNG2.73 (compound 42)

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	170.915, 39.519, 49.037
Unit cell angles	90.00, 103.08, 90.00

Refinement procedure

Resolution	47.770 - 2.130
R-factor	0.1903
Rwork	0.187
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jxx
RMSD bond length	0.012
RMSD bond angle	1.298
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]	47.770	47.770	2.200
High resolution limit [Å]	2.130	8.250	2.130
Rmerge	0.070	0.038	0.903
Rmeas	0.081	0.042	1.054
Rpim	0.030	0.016	0.398
Number of reflections	17584	341	1721
<I/σ(I)>	13.4		2
Completeness [%]	97.1	98.8	97.2
Redundancy	7	6.6	6.9
CC(1/2)	0.998	0.998	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	29% PEG 3350, 0.2M sodium acetate, 0.1M tris 8.5