7ZHO

Crystal structure of TTBK1 in complex with compound 3 (7-001)

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	P 21 21 21
Unit cell lengths	39.442, 49.424, 171.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.480 - 2.080
R-factor	0.1986
Rwork	0.196
R-free	0.25750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7q8w
RMSD bond length	0.012
RMSD bond angle	1.327
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]	47.480	47.480	2.150
High resolution limit [Å]	2.080	8.060	2.080
Rmerge	0.145	0.055	0.998
Rmeas	0.158	0.058	1.111
Rpim	0.045	0.017	0.343
Number of reflections	20721	438	1914
<I/σ(I)>	12.5		2.1
Completeness [%]	99.0	99.8	96.9
Redundancy	11.7	11	9.5
CC(1/2)	0.998	0.998	0.740

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