8VEI

De novo designed colic acid binder CHD_r1

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	2023-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97911
Spacegroup name	C 2 2 21
Unit cell lengths	46.242, 57.819, 85.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.560 - 2.030
R-factor	0.231
Rwork	0.227
R-free	0.26380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.432
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.240	2.180
High resolution limit [Å]	2.030	2.030
Rmerge	0.247	1.420
Rpim	0.069
Number of reflections	7672	1480
<I/σ(I)>	9.7	1.8
Completeness [%]	99.8	99.6
Redundancy	12.8	12.8
CC(1/2)	0.998	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Tris/Biocine pH 8.5, 25% v/v 2-methyl-2,4-pentanediol (MPD); 25% PEG1000; 25% w/v PEG 3350 and 0.093 MSodium fluoride; 0.3 M Sodium bromide; 0.3 M Sodium iodide