8FJI

Crystal structure of RalA in a covalent complex with SOF-367

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	2020-03-19
Detector	RDI CMOS_8M
Wavelength(s)	0.97625
Spacegroup name	C 2 2 21
Unit cell lengths	64.767, 104.630, 55.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.070 - 1.480
R-factor	0.1845
Rwork	0.183
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.122
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]	55.070	1.460
High resolution limit [Å]	1.440	1.440
Rmeas	0.091	1.085
Rpim	0.035	0.465
Number of reflections	32302	1559
<I/σ(I)>	14.3	1.4
Completeness [%]	92.9	91.3
Redundancy	6.8	5.3
CC(1/2)	0.999	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Ca(Ac)2 0.1 M pH 5.5 PEG3350 18-22%