1PWQ

Crystal structure of Anthrax Lethal Factor complexed with Thioacetyl-Tyr-Pro-Met-Amide, a metal-chelating peptidyl small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-05-11
Detector	MARRESEARCH
Wavelength(s)	1.08
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 * - 3.500 *
R-factor	0.228
Rwork	0.228
R-free	0.29500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j7n
RMSD bond length	0.010
RMSD bond angle	22.300 *
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	3.600
High resolution limit [Å]	3.500 *	3.520
Rmerge	0.159 *	0.451 *
Total number of observations	91831 *
Number of reflections	28731
<I/σ(I)>	7.4	2.5
Completeness [%]	90.8	84.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	21-29 *	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	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)