7SKK

pertussis toxin in complex with ADPR and Nicotinamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 1
Unit cell lengths	34.540, 68.140, 71.730
Unit cell angles	91.10, 90.20, 91.28

Refinement procedure

Resolution	31.480 - 1.650
R-factor	0.165987919298
Rwork	0.164
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1prt
RMSD bond length	0.016
RMSD bond angle	1.412
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.000	1.740
High resolution limit [Å]	1.650	1.650
Rpim	0.071	0.100
Number of reflections	69920	6053
<I/σ(I)>	8.9	3.9
Completeness [%]	88.9	52.7
Redundancy	3.9
CC(1/2)	0.979	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	0.5M (NH4)2SO4 and 0.1M HEPES pH 7