3Q8F

Crystal structure of 2-Fluorohistine labeled Protective Antigen (pH 5.8)

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	2009-10-28
Detector	MAR CCD 165 mm
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	73.292, 93.657, 115.565
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.401 - 2.100
R-factor	0.2243
Rwork	0.222
R-free	0.26740
Structure solution method	Direct Replacement
Starting model (for MR)	3mhz
RMSD bond length	0.011
RMSD bond angle	1.277
Data reduction software	MOSFLM
Data scaling software	SCALA (CCP4_3.3.16)
Refinement software	PHENIX (dev_601)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.380	45.380	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.056	0.020	0.750
Total number of observations		9213	49947
Number of reflections	46290
<I/σ(I)>	20.2927	58.84	2.96
Completeness [%]	98.4	87.95	98.1
Redundancy	7.43	6.45	7.52

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	30% PEG 400, 100mM MES, pH 7.0, vapor diffusion, temperature 293K