8FJH

Crystal structure of RalA in a covalent complex with SOF-531

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2020-10-08
Detector	RDI CMOS_8M
Wavelength(s)	1.00003
Spacegroup name	C 2 2 21
Unit cell lengths	64.754, 104.813, 55.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.090 - 1.540
R-factor	0.1512
Rwork	0.149
R-free	0.18410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.096
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.090	1.570
High resolution limit [Å]	1.540	1.540
Rmeas	0.096	0.780
Rpim	0.037	0.353
Number of reflections	27863	1153
<I/σ(I)>	14.7	1.8
Completeness [%]	98.5	84.4
Redundancy	6.8	4.7
CC(1/2)	0.997	0.567

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Ca(Ac)2 0.2 M pH 5.5 PEG 3350 18-22%