7U6Z

Pertussis toxin E129D 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	2007-06-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953700
Spacegroup name	P 1 21 1
Unit cell lengths	69.190, 34.560, 71.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.450 - 1.300
R-factor	0.194662102267
Rwork	0.194
R-free	0.21375
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bcp
RMSD bond length	0.008
RMSD bond angle	1.133
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]	25.000	1.370
High resolution limit [Å]	1.300	1.300
Rpim	0.026	0.153
Number of reflections	64240	4829
<I/σ(I)>	15.7	5.2
Completeness [%]	76.3
Redundancy	4.8
CC(1/2)	0.998	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	0.2M KI, 25% PEG3350