8UAK

Crystal structure of the catalytic domain of human PKC alpha (D463N, V568I, S657E) in complex with Darovasertib (NVP-LXS196) at 2.82-A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-13
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	109.818, 44.532, 85.691
Unit cell angles	90.00, 114.04, 90.00

Refinement procedure

Resolution	39.670 - 2.820
R-factor	0.2077
Rwork	0.206
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iw4
RMSD bond length	0.006
RMSD bond angle	1.339
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.200	2.830
High resolution limit [Å]	2.820	2.820
Rmerge	0.062	0.628
Number of reflections	9293	95
<I/σ(I)>	13.3	2.6
Completeness [%]	99.3
Redundancy	3.9
CC(1/2)	0.986	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	21 mg/mL protein in 50 mM imidazole, 200 mM sodium chloride, 2 mM TCEP, 1 mM NAF, 1% glycerol, pH 8.0 against 0.1 M Bis-Tris, pH 5.5, 18% PEG3350, 0.2 M magnesium chloride