4XEF

Pyk2-FAT complexed with Leupaxin LD motif LD1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97120
Spacegroup name	P 21 21 21
Unit cell lengths	27.482, 78.094, 165.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.830 - 2.500
R-factor	0.227
Rwork	0.224
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gm3
RMSD bond length	0.009
RMSD bond angle	1.138
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge		0.556
Number of reflections	12937
<I/σ(I)>	20.9	2.2
Completeness [%]	98.4	91.7
Redundancy	7.5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	400 nl drop contained 200 nl protein/LD1 peptide mixture (20 mM MES, pH 6.2, 1 mM protein, and 2 mM peptide) and 200 nl well solution (100 mM Tris, pH 8.5, 0.2 M MgCl2, and 30% PEG 4000).