8PBO

Deep interactome learning for generative drug design

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	93.413, 60.611, 117.945
Unit cell angles	90.00, 102.86, 90.00

Refinement procedure

Resolution	44.280 - 1.850
Rwork	0.171
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.100
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.280	1.890
High resolution limit [Å]	1.850	1.850
Number of reflections	55065	3364
<I/σ(I)>	17.1
Completeness [%]	100.0
Redundancy	7
CC(1/2)	0.999	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1.6 M Ammoniumsulphate, 0.1 M Tris/HCl pH 7.5