3Q8B

Crystal structure of WT Protective Antigen (pH 9.0)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-01-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	71.376, 93.799, 115.729
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.195 - 2.000
R-factor	0.2094
Rwork	0.207
R-free	0.25760
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mhz
RMSD bond length	0.012
RMSD bond angle	1.317
Data reduction software	MOSFLM
Data scaling software	SCALA (CCP4_3.3.16)
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.087	0.040	0.690
Total number of observations		12402	50788
Number of reflections	52880
<I/σ(I)>	13.0138
Completeness [%]	99.4	99.6	98.52
Redundancy	6.85	6.69	6.74

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9	293	25 %(w/v) PEG 1500, 100 mM MMT Buffer, pH 9.0, vapor diffusion, temperature 293K