9DD2

Crystal Structure of Designed allosteric facilitated dissociation switch AS5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-06
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.00002
Spacegroup name	P 43
Unit cell lengths	62.379, 62.379, 78.501
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.840 - 1.720
R-factor	0.2058
Rwork	0.203
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.680
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_4761)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.840	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.047	0.709
Rpim	0.017	0.263
Number of reflections	31981	1667
<I/σ(I)>	18.5	2.2
Completeness [%]	100.0	100
Redundancy	9	9.2
CC(1/2)	1.000	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.1 M Sodium acetate pH 5.0, 20% (v/v) MPD