6Z4Y

Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96110
Spacegroup name	P 61 2 2
Unit cell lengths	82.830, 82.830, 173.301
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.990 - 2.250
R-factor	0.2088
Rwork	0.206
R-free	0.25730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5one
RMSD bond length	0.014
RMSD bond angle	1.399
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.260	55.256	2.370
High resolution limit [Å]	2.250	7.120	2.250
Rmerge	0.098	0.053	0.854
Rmeas	0.104	0.057	0.922
Rpim	0.034	0.020	0.340
Number of reflections	17488	673	2487
<I/σ(I)>	12.9	8.9	2.1
Completeness [%]	100.0	99.6	100
Redundancy	9.2	8.1	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	15%(w/v) PEG 3350, 0.2M ammonium citrate