6RO0

CRYSTAL STRUCTURE OF GENETICALLY DETOXIFIED PERTUSSIS TOXIN GDPT.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-26
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 21 21 21
Unit cell lengths	94.464, 160.798, 194.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.620 - 2.130
R-factor	0.241
Rwork	0.240
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1prt
RMSD bond length	0.007
RMSD bond angle	0.930
Data reduction software	XDS (20171111)
Data scaling software	autoPROC (1.1.7)
Phasing software	MOLREP (11.6.03)
Refinement software	autoBUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.960	2.200
High resolution limit [Å]	2.130	2.130
Rmerge	0.065	1.950
Number of reflections	165565	16119
<I/σ(I)>	11.5
Completeness [%]	99.8
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	278	Spontaneous crystallization in plastic bottles