1PWW

Crystal structure of Anthrax Lethal Factor active site mutant protein complexed with an optimised peptide substrate in the presence of zinc.

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	2002-11-23
Detector	ADSC QUANTUM 4
Wavelength(s)	0.98
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	30.000 * - 2.800
R-factor	0.238
Rwork	0.238
R-free	0.27700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1J7N
RMSD bond length	0.008
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]	30.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.066 *	0.409 *
Total number of observations	94088 *
Number of reflections	54931 *
<I/σ(I)>	12	2.3
Completeness [%]	86.8 *	76 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	21-29 *	Ammonium sulphate, 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	reservoir	ammonium sulfate	1.7 (M)
2	1	reservoir	Tris-HCl	0.2 (M)	pH8.0
3	1	reservoir	EDTA	2 (mM)
4	1	drop	protein	13 (mg/ml)