6FRX

PKA variant as Aurora B mimic in complex with a dianilinopyrimidine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	58.743, 77.784, 96.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.900 - 1.880
R-factor	0.1914
Rwork	0.190
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.901
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.900	1.950
High resolution limit [Å]	1.880	1.880
Number of reflections	36422
<I/σ(I)>	12.5
Completeness [%]	99.0
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	PKA-AU6 at 10mg/ml in 25mM BisTRIS/HCl (pH7.0), 150mM KCl, 1.5mM octanoyl-N-methylglucamide and 0.8mM PKI was equilibrated against 12-26% (v/v) methanol.