3GFX

Klebsiella pneumoniae BlrP1 pH 4.5 calcium/cy-diGMP complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Detector technology	CCD
Collection date	2007-01-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.998
Spacegroup name	P 21 21 21
Unit cell lengths	69.000, 96.900, 128.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.400
R-factor	0.23209
Rwork	0.230
R-free	0.27709
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.323
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	autoSHARP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.500
High resolution limit [Å]	2.400	2.400
Rmerge	0.104	0.352
Number of reflections	32027
<I/σ(I)>	12.2	3.2
Completeness [%]	95.1	80.6
Redundancy	4.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	277	protein in 5 mM cy-diGMP, 5 mM CaCl2, 25 mM Tris-HCl pH 8.0, 40 mM NaCl, 5 mM MgCl2, 2 mM EDTA, 2 mM DTE, 5% glycerol, reservoir 0.1 M Na-Ac buffer pH 4.5, 0.2 M Ca-acetate, 17-20%PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 277K