5N23

Protein kinase A mutants as surrogate model for Aurora B with AT9283 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	2016-05-11
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.976251
Spacegroup name	P 21 21 21
Unit cell lengths	72.000, 74.540, 79.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.970 - 2.088
R-factor	0.1915
Rwork	0.188
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ama
RMSD bond length	0.008
RMSD bond angle	0.896
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]	39.970
High resolution limit [Å]	2.088	2.088
Rmerge	0.066
Number of reflections	25483
<I/σ(I)>	12.24
Completeness [%]	97.0
Redundancy	4.1
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277.15	12-26 % (v/v) methanol