8GMC

CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-24
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	74.778, 74.778, 310.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.530 - 2.500
R-factor	0.228
Rwork	0.227
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rj6
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.090	0.633
Number of reflections	31551	5895
<I/σ(I)>	18.4	2.5
Completeness [%]	99.5	100
Redundancy	4.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	296	1.2M AmSO4, 0.1M tri-Na Citrate pH 6.0, 3% isopropanol, 296K