3Q8E

Crystal structure of Protective Antigen W346F (pH 8.5)

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	71.372, 93.601, 117.205
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.291 - 2.098
R-factor	0.1967
Rwork	0.194
R-free	0.24770
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mhz
RMSD bond length	0.012
RMSD bond angle	1.282
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]	117.205	117.205	2.210
High resolution limit [Å]	2.098	6.630	2.100
Rmerge		0.023	0.490
Total number of observations		9370	42281
Number of reflections	46703
<I/σ(I)>	17.7	24.9	1.5
Completeness [%]	100.0	99.9	100
Redundancy	6.3	5.7	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	25%(w/v) PEG 1500, 100mM SPG Buffer, pH 8.5, vapor diffusion, temperature 293K