7QHW

TTBK1 kinase domain in complex with inhibitor 29

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	126.120, 108.463, 110.314
Unit cell angles	90.00, 94.51, 90.00

Refinement procedure

Resolution	48.686 - 2.800
Rwork	0.200
R-free	0.22850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4btm
RMSD bond length	0.003
RMSD bond angle	0.988
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.690	2.873
High resolution limit [Å]	2.800	2.800
Number of reflections	36393	2552
<I/σ(I)>	5
Completeness [%]	99.5	99.78
Redundancy	3.4
CC(1/2)	0.992	0.441

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	27% PEG 4000, 200mM NH4SO4, 100 mM Na Citrate pH5.6 and 10 mM TCEP