8QFH

Room temperature crystal structure of the Photoactivated Adenylate Cyclase OaPAC with ATP bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	EUROPEAN XFEL BEAMLINE SPB/SFX
Synchrotron site	European XFEL
Beamline	SPB/SFX
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-05-06
Detector	AGIPD
Wavelength(s)	1.3332
Spacegroup name	C 2 2 21
Unit cell lengths	54.300, 145.800, 105.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.630 - 1.800
R-factor	0.1708
Rwork	0.168
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.875
Data reduction software	CrystFEL (0.10.1)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.630	1.864
High resolution limit [Å]	1.800	1.800
Number of reflections	39352	3858
<I/σ(I)>	11.6
Completeness [%]	100.0	100
Redundancy	3079
CC(1/2)	0.997	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		277	45% protein at 12 mg/mL : 50 mM TRIS/HCl pH 8.5, 50 mM sodium chloride, 5 mM ATP 45% crystallization buffer : 100 mM SPG buffer pH 7.0, 1.2 M disodium succinate, 100 mM guanidine hydrochloride, 5 mM magnesium chloride 10% seeds from crushed macrocrystals