5IA0

Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with alisertib (MLN8237)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	57.035, 90.149, 200.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.865 - 1.948
R-factor	0.1942
Rwork	0.194
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mqb
RMSD bond length	0.008
RMSD bond angle	0.977
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.200	2.070
High resolution limit [Å]	1.948	1.948
Rpim	0.117	1.658
Number of reflections	76440
<I/σ(I)>	12.28
Completeness [%]	99.8
Redundancy	7.41

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	37.5 % MPD_P1k_P3350, 0.3 M Carboxylic Acids, 0.1 M BufferSystem3 pH 8.5