6SUS

Crystal structure of RTX domain blocks IV and V of adenylate cyclase toxin from Bordetella pertussis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	90
Detector technology	CCD
Collection date	2014-03-26
Detector	RAYONIX MX-225
Wavelength(s)	0.918
Spacegroup name	P 43 21 2
Unit cell lengths	91.771, 91.771, 104.465
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.890 - 1.760
R-factor	0.1844
Rwork	0.184
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvw
RMSD bond length	0.008
RMSD bond angle	1.187
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.870
High resolution limit [Å]	1.760	1.760
Rmerge	0.052	0.831
Rmeas	0.055	0.881
Number of reflections	44820	7085
<I/σ(I)>	24.66	2.69
Completeness [%]	99.8	99.5
Redundancy	8.94
CC(1/2)	1.000	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M NH4NO3 20% w/v PEG 3350