1PWU

Crystal Structure of Anthrax Lethal Factor complexed with (3-(N-hydroxycarboxamido)-2-isobutylpropanoyl-Trp-methylamide), a known small molecule inhibitor of matrix metalloproteases.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-11-24
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97
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	50.000 * - 2.700
R-factor	0.235
Rwork	0.235
R-free	0.26800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1J7N
RMSD bond length	0.007
RMSD bond angle	21.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.700	2.700
Rmerge	0.083 *	0.480 *
Total number of observations	255861 *
Number of reflections	72275
<I/σ(I)>	15.6	2.3
Completeness [%]	99.6	98.8

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)