8CNH

Crystal structure of human soluble adenylyl cyclase (sAC) in complex with inhibitor TDI-10512

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	2020-08-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 63
Unit cell lengths	99.140, 99.140, 99.601
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.380 - 2.000
R-factor	0.1911
Rwork	0.189
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.474
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.380	2.070
High resolution limit [Å]	2.000	2.000
Rmeas	0.255	4.024
Number of reflections	36970	3263
<I/σ(I)>	6.7
Completeness [%]	95.6	64.5
Redundancy	10.4
CC(1/2)	0.994	0.100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1 M sodium acetate pH 4.8, 0.2 M trisodium citrate, 15%(w/v) PEG 4000, 10%(v/v) glycerol