2R3Y

Crystal structure of the DegS protease in complex with the YWF activating peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-10-30
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	205.800, 142.700, 41.100
Unit cell angles	90.00, 90.68, 90.00

Refinement procedure

Resolution	15.000 - 2.500
R-factor	0.208
Rwork	0.204
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1soz
RMSD bond length	0.007
RMSD bond angle	1.450
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.044	0.320
Number of reflections	39228
<I/σ(I)>	13.2	2
Completeness [%]	95.0	88.2
Redundancy	2.8	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	The YWF (100 microM) was added to DegS and incubated 30 minutes before setting up the co-crystallization trials. Crystals of the complex were grown in sitting drops at 19 C by mixing 4 microL of DegS/YWF with 2 microL of a crystallization solution containing 0.1 M HEPES (pH 7.5), 6% PEG 6000, 9% MPD and 10 mM MgCl2. Crystal trials were set up in cryschem plates with a reservoir volume of 400 microL. , VAPOR DIFFUSION, SITTING DROP, temperature 292K