7LVH

CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND N-[3-METHOXY-4-(1,3-OXAZOL-5-YL)PHENYL]-3-(PROPAN-2-YL)PIPERIDINE-2-CARBOXAMIDE

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	CCD
Collection date	2009-12-18
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	91.514, 91.514, 172.145
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.670 - 2.650
R-factor	0.2668
Rwork	0.265
R-free	0.29880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house model
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.3L)
Phasing software	MOLREP
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.480	2.740
High resolution limit [Å]	2.650	2.650
Rmeas	0.097
Number of reflections	24933	2458
<I/σ(I)>	10.9	3.3
Completeness [%]	100.0	100
Redundancy	10.7	11

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