7ZHP

Crystal structure of TTBK1 in complex with compound 9 (7-005)

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	C 1 2 1
Unit cell lengths	172.288, 39.793, 49.791
Unit cell angles	90.00, 103.23, 90.00

Refinement procedure

Resolution	48.470 - 1.800
R-factor	0.1786
Rwork	0.176
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7q8w
RMSD bond length	0.013
RMSD bond angle	1.367
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]	48.470	48.470	1.860
High resolution limit [Å]	1.800	6.970	1.800
Rmerge	0.071	0.026	0.852
Rmeas	0.084	0.028	1.017
Rpim	0.032	0.011	0.387
Number of reflections	30838	582	2992
<I/σ(I)>	15.2		2
Completeness [%]	100.0	99.8	100
Redundancy	6.7	6.5	6.8
CC(1/2)	0.999	1.000	0.817

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