9I5W

Structure of mature Activin A from DMSO solvent optimisation of XChem fragment screen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-05
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9212
Spacegroup name	I 2 2 2
Unit cell lengths	63.791, 96.202, 118.786
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.100 - 1.774
R-factor	0.2001
Rwork	0.198
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.760	1.964
High resolution limit [Å]	1.774	1.774
Number of reflections	22126	1106
<I/σ(I)>	13.6
Completeness [%]	94.3
Redundancy	11.6
CC(1/2)	0.997	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	294	1.55 M (NH4)2SO4, 100 mM Hepes pH 7.4, 8 % DMSO, 40 mM NaSO4