4DV8

Anthrax Lethal Factor metalloproteinase in complex with the Hydroxamic acid based small molecule PT8421

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	57.090, 74.253, 139.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.181 - 1.632
R-factor	0.1791
Rwork	0.179
R-free	0.20380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.116
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.181	1.690
High resolution limit [Å]	1.630	1.630
Rmerge	0.042
Number of reflections	72858
<I/σ(I)>	25.8
Completeness [%]	96.8	96.7
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	291	0.03M citric acid, 0.01M BIS-Tris, Propane, pH7.6, 20% PEG3350, 14 mg/mL protein, VAPOR DIFFUSION, HANGING DROP, temperature 291K