6R4D

Aurora-A in complex with shape-diverse fragment 58

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	P 61 2 2
Unit cell lengths	82.760, 82.760, 173.688
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.948 - 2.009
R-factor	0.197
Rwork	0.195
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ceg
RMSD bond length	0.008
RMSD bond angle	1.171
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.950	2.060
High resolution limit [Å]	2.009	2.010
Rmerge	0.061	0.790
Rpim	0.019	0.186
Number of reflections	24284	1692
<I/σ(I)>	29	3.1
Completeness [%]	99.8	97.3
Redundancy	18.8	18.4
CC(1/2)	1.000	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.1 M Tris, pH 8.5: 0.5 M NaCl: 0.2 M MgCl2: 32.5 % v/v PEG 3350