5J3U

Co-crystal structure of the regulatory domain of Toxoplasma gondii PKA with cAMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979337
Spacegroup name	P 2 21 21
Unit cell lengths	36.857, 59.414, 120.843
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.000 - 1.800
R-factor	0.1712
Rwork	0.170
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3of1 2qcs 3tnp
RMSD bond length	0.015
RMSD bond angle	1.785
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.360	42.360	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.095	0.030	0.874
Rmeas	0.101
Rpim	0.034
Total number of observations	221793
Number of reflections	25458
<I/σ(I)>	19.2
Completeness [%]	100.0	98.8	100
Redundancy	8.7	6.5	8.9
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	25% peg3350, 0.1M NH4Oac, 0.1M Hepes pH 7.5, 2 mM cAMP