7Q7D

Room temperature structure of the human Serine/Threonine Kinase 17B (STK17B/DRAK2) in complex with ATP/ADP at 111 MPa helium gas pressure in a sapphire capillary

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	295
Detector technology	PIXEL
Collection date	2019-09-30
Detector	DECTRIS PILATUS3 X CdTe 2M
Wavelength(s)	0.477
Spacegroup name	P 41 2 2
Unit cell lengths	83.890, 83.890, 116.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.460 - 2.600
R-factor	0.1964
Rwork	0.192
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qf4
RMSD bond length	0.003
RMSD bond angle	0.543
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.13-2998_9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.460	2.693
High resolution limit [Å]	2.600	2.600
Rmerge	0.213	2.875
Rmeas	0.218	2.937
Rpim	0.042	0.584
Number of reflections	12947	1181
<I/σ(I)>	13.03	1.14
Completeness [%]	96.7	89.2
Redundancy	25.8	24.1
CC(1/2)	0.997	0.446

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		295	20 mg/ml protein in 25 mM HEPES pH 7.5, 500 mM NaCl, 0.5 mM TCEP was mixed 1:1.5 with precipitant solution (0.1 M HEPES 6.5, 0.2M ammonium acetate, 20% PEG 3350, 50mM sodium/potassium tartrate, 0.8mM quercetin). Batch grown crystals were subsequently mixed 1:1 with 100 mM ATP/50 mM magnesium chloride in DRAK2 crystallization buffer and incubated for half an hour.