7LVI

CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-METHOXY-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	2011-03-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	91.356, 91.356, 172.868
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.180 - 2.200
R-factor	0.219
Rwork	0.218
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house model
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	172.870	2.320
High resolution limit [Å]	2.200	2.200
Rmeas	0.070
Rpim	0.023
Total number of observations	415097
Number of reflections	42990	6186
<I/σ(I)>	21.5	4.2
Completeness [%]	100.0	100
Redundancy	9.7	9.8

Crystallization Conditions

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