3ET7

Crystal structure of PYK2 complexed with PF-2318841

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.542
Spacegroup name	P 4 21 2
Unit cell lengths	106.824, 106.824, 75.185
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.700
R-factor	0.25068
Rwork	0.247
R-free	0.32830
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.032
RMSD bond angle	2.973
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.071	0.764
Number of reflections	12183
<I/σ(I)>		2.9
Completeness [%]	97.7	98.8
Redundancy	7.2	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION			VAPOR DIFFUSION