3Q8A

Crystal structure of WT Protective Antigen (pH 5.5)

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	70.837, 93.845, 114.877
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.538 - 3.129
R-factor	0.2378
Rwork	0.235
R-free	0.27920
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mhz
RMSD bond length	0.007
RMSD bond angle	1.092
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	114.877	114.877	3.300
High resolution limit [Å]	3.129	9.890	3.130
Rmerge		0.043	0.477
Total number of observations		3050	13655
Number of reflections	14065
<I/σ(I)>	11.3	14.1	1.6
Completeness [%]	99.7	99.1	99.8
Redundancy	6.2	5.9	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	293	25 %(w/v) PEG 1500, 100 mM SPG Buffer, pH 5.5, vapor diffusion, temperature 293K