5L8J

Aurora-A kinase domain in complex with vNAR-D01 S93R

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	2015-10-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92819
Spacegroup name	P 21 21 2
Unit cell lengths	91.230, 111.120, 41.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.560 - 1.680
R-factor	0.2009
Rwork	0.199
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l8k
RMSD bond length	0.008
RMSD bond angle	1.042
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]	55.560	1.720
High resolution limit [Å]	1.680	1.680
Rmerge	0.043
Number of reflections	49058
<I/σ(I)>	19.6	1.2
Completeness [%]	99.8	99.9
Redundancy	6.5	6.3
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295	0.1 M citric acid pH 5.0, 20% PEG 6000