5UMI

Clostridium difficile TcdA-CROPs bound to PA50 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-08
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 1 2 1
Unit cell lengths	93.685, 77.330, 97.781
Unit cell angles	90.00, 90.91, 90.00

Refinement procedure

Resolution	48.884 - 3.230
R-factor	0.271
Rwork	0.270
R-free	0.28960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g7c 3l5x
RMSD bond length	0.003
RMSD bond angle	0.606
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.884	3.230
High resolution limit [Å]	3.200	3.200
Rmerge	0.142	0.640
Number of reflections	21838
<I/σ(I)>	8.5
Completeness [%]	96.3	83.6
Redundancy	6.3	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	0.1 M Tris pH 7.5 0.6 M calcium chloride 19% PEG 3350