7OVD

Human soluble adenylyl cyclase in complex with the inhibitor TDI10229

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	2019-04-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 63
Unit cell lengths	99.177, 99.177, 99.593
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.390 - 2.200
R-factor	0.2013
Rwork	0.199
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iv4
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.390	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	28295	2795
<I/σ(I)>	6.9
Completeness [%]	99.5	95.71
Redundancy	11.5
CC(1/2)	0.995	0.135

Crystallization Conditions

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