7RJ8

CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	74.570, 74.570, 316.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.280 - 2.590
R-factor	0.1871
Rwork	0.185
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In house model
RMSD bond length	0.010
RMSD bond angle	1.240
Data reduction software	XDS
Data scaling software	Aimless (0.3.5)
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.280	3.180
High resolution limit [Å]	2.590	2.590
Rmerge	0.094	0.321
Rmeas	0.101
Rpim	0.029
Total number of observations	365751
Number of reflections	29229	12983
<I/σ(I)>	19	7.1
Completeness [%]	100.0	100
Redundancy	12.5	13
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	0.9 M ammonium sulfate, 0.14 M sodium chloride, 0.1 M Bis-Tris pH 5.5, and 1% PEG 3350