6R4B

Aurora-A in complex with shape-diverse fragment 56

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	81.851, 81.851, 174.371
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.062 - 2.150
R-factor	0.1908
Rwork	0.189
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ceg
RMSD bond length	0.009
RMSD bond angle	1.154
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]	29.062	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.060	0.899
Rpim	0.014	0.207
Number of reflections	19604	1385
<I/σ(I)>	30.6
Completeness [%]	99.9	99.2
Redundancy	18.8	19.3
CC(1/2)	1.000	0.877

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