6VJB

Crystal structure of a catalytically inactive CXC Chemokine-degrading protease SpyCEP from Streptococcus pyogenes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-09-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.93940
Spacegroup name	C 1 2 1
Unit cell lengths	140.500, 121.750, 106.640
Unit cell angles	90.00, 111.78, 90.00

Refinement procedure

Resolution	44.510 - 2.240
R-factor	0.193
Rwork	0.190
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xyr
RMSD bond length	0.009
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.000	2.290
High resolution limit [Å]	2.200	2.240
Rmeas	0.110	0.790
Rpim	0.080	0.560
Number of reflections	76948	3691
<I/σ(I)>	6.2	1.6
Completeness [%]	96.6	78.6
Redundancy	2.2	2
CC(1/2)	0.990	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M ammonium formate, 20% PEG 3350