3IVL

The Crystal Structure of the Inactive Peptidase Domain of a Putative Zinc Protease from Bordetella parapertussis to 2.2A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9794
Spacegroup name	H 3
Unit cell lengths	108.173, 108.173, 113.995
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.330 - 2.200
R-factor	0.219
Rwork	0.216
R-free	0.25800
RMSD bond length	0.011
RMSD bond angle	1.442
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	REFMAC (refmac_5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.099	0.070	0.720
Number of reflections	28929
<I/σ(I)>	10.3
Completeness [%]	99.6	96.3	100
Redundancy	4.4	4.3	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	297	40% PEG 300, 0.1M Sodium cacodylate pH 6.5, 0.2M Calcium acetate, vapor diffusion, temperature 297K