8B75

CRYSTAL STRUCTURE OF HUMAN SOLUBLE ADENYLYL CYCLASE IN COMPLEX WITH THE INHIBITOR TDI-011861

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	2021-07-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 63
Unit cell lengths	100.131, 100.131, 97.889
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.944 - 1.820
Rwork	0.203
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4clf
RMSD bond length	0.007
RMSD bond angle	1.431
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.944	1.930
High resolution limit [Å]	1.820	1.820
Rmerge	0.204	1.814
Rmeas	0.216	2.240
Number of reflections	47921	15090
<I/σ(I)>	6.78	0.29
Completeness [%]	96.0	77.5
Redundancy	8.44	2.42
CC(1/2)	0.994	0.140

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M sodiumacetate, 0.2 M trisodiumcitrate, 15% PEG4000, 10% Glycerol, 277 K