7SKY

Pertussis toxin S1 bound to NAD+

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	2014-06-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 1
Unit cell lengths	34.600, 68.250, 71.670
Unit cell angles	90.73, 90.27, 91.45

Refinement procedure

Resolution	24.601 - 1.370
R-factor	0.203125348054
Rwork	0.202
R-free	0.22426
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1prt
RMSD bond length	0.016
RMSD bond angle	1.164
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]	71.700	1.440
High resolution limit [Å]	1.370	1.370
Rpim	0.063	0.340
Number of reflections	124642	13351
<I/σ(I)>	8.3	2.4
Completeness [%]	90.2
Redundancy	4.7
CC(1/2)	0.992	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	25% PEG 3350, 0.2M KI