5L8L

Aurora-A kinase domain in complex with vNAR-D01 (crystal form 1)

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	2015-02-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91741
Spacegroup name	P 21 21 21
Unit cell lengths	68.140, 84.990, 88.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.435 - 1.670
R-factor	0.1925
Rwork	0.191
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ceg 2coq
RMSD bond length	0.007
RMSD bond angle	1.160
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.620	1.710
High resolution limit [Å]	1.670	1.670
Rmerge	0.046
Number of reflections	60106
<I/σ(I)>	19	1.3
Completeness [%]	99.4	99.2
Redundancy	6.7	6.8
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	295	0.2 M ammonium sulfate, 0.1 M sodium acetate pH 4.6, 12.5 % PEG 4000