6R4C

Aurora-A in complex with shape-diverse fragment 57

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	81.586, 81.586, 175.625
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.885 - 2.040
R-factor	0.1877
Rwork	0.186
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.103
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.890	2.090
High resolution limit [Å]	2.040	2.040
Rmerge	0.055	0.757
Rpim	0.017	0.240
Number of reflections	22811	1593
<I/σ(I)>	32.5	3.9
Completeness [%]	99.8	97.1
Redundancy	18.9	19.2
CC(1/2)	1.000	0.935

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