1PWP

Crystal Structure of the Anthrax Lethal Factor complexed with Small Molecule Inhibitor NSC 12155

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-12-17
Detector	ADSC QUANTUM 4
Wavelength(s)	0.983
Spacegroup name	P 1 21 1
Unit cell lengths	96.700, 137.400, 98.300
Unit cell angles	90.00, 98.00, 90.00

Refinement procedure

Resolution	25.000 * - 2.900
R-factor	0.223
Rwork	0.223
R-free	0.27580 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1J7N
RMSD bond length	0.007
RMSD bond angle	21.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000
High resolution limit [Å]	2.900
Rmerge	0.106	0.498 *
Total number of observations	175879 *
Number of reflections	56384
<I/σ(I)>	11.7
Completeness [%]	99.5 *	99.3 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	Ammonium sulfate, Tris-HCl, EDTA, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	13 (mg/ml)
2	1	reservoir	ammonium sulfate	1.7 (M)
3	1	reservoir	Tris-HCl	0.2 (M)	pH7.5-8.0
4	1	reservoir	EDTA	2 (mM)