3Q8C

Crystal structure of Protective Antigen W346F (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	72.674, 94.053, 117.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.708 - 2.850
R-factor	0.2124
Rwork	0.209
R-free	0.27090
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mhz
RMSD bond length	0.007
RMSD bond angle	1.036
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]	35.000	35.000	3.000
High resolution limit [Å]	2.850	9.010	2.850
Rmerge	0.090	0.030	0.750
Total number of observations		4110	18639
Number of reflections	19416
<I/σ(I)>	16.4916	48.45	2.69
Completeness [%]	99.9	98.28	100
Redundancy	6.61	5.95	6.67

Crystallization Conditions

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