8COJ

Crystal structure of human soluble adenylyl cyclase catalytic domain in complex with the inhibitor TDI-10228

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 63
Unit cell lengths	98.905, 98.905, 99.746
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.400 - 2.100
R-factor	0.202
Rwork	0.201
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	0.924
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.400	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	32292	3199
<I/σ(I)>	9.1
Completeness [%]	99.6
Redundancy	8.4
CC(1/2)	0.996	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.2 M tripotassium citrate, 20%(w/v) PEG 3350