8DQT

Human PDK1 kinase domain in complex with Valsartan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	C 1 2 1
Unit cell lengths	148.510, 44.590, 48.210
Unit cell angles	90.00, 101.32, 90.00

Refinement procedure

Resolution	36.510 - 1.310
R-factor	0.2004
Rwork	0.199
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hrc
RMSD bond length	0.009
RMSD bond angle	1.109
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.270	1.390
High resolution limit [Å]	1.310	1.310
Rmeas	0.055	1.306
Number of reflections	73419	11539
<I/σ(I)>	15.9	1
Completeness [%]	99.4	97.4
Redundancy	6.7	6.6
CC(1/2)	0.999	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	1.2M sodium citrate, 0.1M Hepes pH 7.8