3FZR

Crystal structure of PYK2 complexed with PF-431396

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	2007-01-01
Detector	ADSC QUANTUM 210
Wavelength(s)	1.54
Spacegroup name	P 4 21 2
Unit cell lengths	107.326, 107.326, 75.786
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.880 - 2.700
R-factor	0.2137
Rwork	0.211
R-free	0.27430
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.410
Refinement software	BUSTER-TNT (2.1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.860
High resolution limit [Å]	2.700	2.700
Rmerge	0.255	0.560
Number of reflections	12497
<I/σ(I)>		2.8
Completeness [%]	99.4	97.5
Redundancy		6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	297	0.1M Bis-Tris, 0.2M MgCl2, 20-27% PEG3350, 1mM TCEP, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K