6HNJ

The ligand-bound, open structure of CD0873, a substrate binding protein with adhesive properties from Clostridium difficile.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	37.963, 57.534, 148.526
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.260 - 1.800
R-factor	0.20593
Rwork	0.204
R-free	0.23898
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.557
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.260	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.237	1.483
Rmeas	0.250	1.561
Rpim	0.077	0.483
Number of reflections	31122	1758
<I/σ(I)>	7	1.8
Completeness [%]	99.9	98.3
Redundancy	19.8	20
CC(1/2)	0.993	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M MES pH 6.5, with 2% each of PEG 400, 500 MME, 600, 1000, 2000, 3350, 4000, 5000 MME, 6000, 8000 and 10,000