3MHZ

1.7A structure of 2-fluorohistidine labeled Protective Antigen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-12
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	71.368, 93.975, 119.115
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
Rwork	0.192
R-free	0.22170
Structure solution method	Direct Replacement
Starting model (for MR)	A lower resolution structure was initially solved from in-house diffraction data by molecular replacement using 1ACC as the starting model. The resulting model was then refined against the high resolution synchrotron data.
RMSD bond length	0.016
RMSD bond angle	1.733
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.093	0.589
Number of reflections	88352
<I/σ(I)>	9.8	1.897
Completeness [%]	98.7	89.5
Redundancy	6.6	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.2	293	30% PEG 400, 0.1M Tris, pH 8.2, vapor diffusion, temperature 293K