6C2R

Aurora A ligand complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-29
Detector	MAR CCD 165 mm
Wavelength(s)	0.97931
Spacegroup name	P 41 21 2
Unit cell lengths	83.598, 83.598, 76.159
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.700 - 1.960
R-factor	0.187
Rwork	0.184
R-free	0.22800
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.804	19.804	2.070
High resolution limit [Å]	1.960	6.200	1.960
Rmerge	0.141	0.046	1.107
Rmeas	0.149	0.049	1.185
Total number of observations	275445	8198	38394
Number of reflections	19961	697	2857
<I/σ(I)>	10.9	21.1	2.9
Completeness [%]	99.9	95.6	100
Redundancy	13.8	11.8	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	294	100mM MES pH 4.6, 23% PEG 3350, 150mM Ammonium Sulfate