3GG1

Klebsiella pneumoniae BlrP1 pH 8.0 calcium/cy-diGMP complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	90
Detector technology	CCD
Collection date	2007-01-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97815
Spacegroup name	P 21 21 21
Unit cell lengths	68.850, 96.690, 127.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.24613
Rwork	0.244
R-free	0.29551
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	1.353
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.2.0005)
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.077	0.332
Number of reflections	36387
<I/σ(I)>	21.8	7
Completeness [%]	97.0	93.7
Redundancy	8	7.9

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