9Y59

Crystal structure of CSD20f3B, a designed switching binder to CSD20f3A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	57.679, 184.798, 271.547
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	135.770 - 3.870
R-factor	0.2289
Rwork	0.226
R-free	0.28190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.384
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	135.770	4.330
High resolution limit [Å]	3.870	3.870
Rmerge	0.640	1.730
Rpim	0.200	0.540
Number of reflections	14045	3876
<I/σ(I)>	9.3	6.6
Completeness [%]	99.8	99.8
Redundancy	12.5	13
CC(1/2)	0.855	0.448

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Ammonium sulfate, 0.3 M Sodium formate, 0.1 M Tris pH 7.8, 3 % (w/v) gamma-PGA (Na+ form, LM) and 5 % (w/v) PEG 4000