9BJA

C. difficile Tcdb cysteine protease domain in complex with IP6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.95371
Spacegroup name	P 1 21 1
Unit cell lengths	44.051, 89.171, 67.597
Unit cell angles	90.00, 103.78, 90.00

Refinement procedure

Resolution	52.870 - 2.100
R-factor	0.2296
Rwork	0.228
R-free	0.25740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.209
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.170	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.106	0.545
Rpim	0.048
Number of reflections	29657	2423
<I/σ(I)>	9.3	3.1
Completeness [%]	99.9	100
Redundancy	6.7	7.1
CC(1/2)	0.996	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	0.1 M Tris HCl, pH 8.2, 36% (w/v) PEG2000 monomethyl ether