2BIB

Crystal structure of the complete modular teichioic acid phosphorylcholine esterase Pce (CbpE) from Streptococcus pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2004-02-24
Detector	ADSC CCD
Wavelength(s)	1.5418, 1.711
Spacegroup name	C 1 2 1
Unit cell lengths	173.490, 58.120, 68.650
Unit cell angles	90.00, 108.29, 90.00

Refinement procedure

Resolution	27.520 - 1.920
R-factor	0.197
Rwork	0.194
R-free	0.23300
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.225
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.500	2.020
High resolution limit [Å]	1.920	1.920
Rmerge	0.110	0.600
Number of reflections	44362
<I/σ(I)>	13.7	1.7
Completeness [%]	95.5	88.5
Redundancy	6.2	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5	293	CRYSTALS WERE OBTAINED WITH 4 MICROL OF RESERVOIR SOLUTION (17 % PEG 10000, 0.1 M BIS TRIS PH=5.5 AND 0.1 M AMMONIUM ACETATE), 1 MICROL. OF 1.5 MM N DODECYLPHOSPHORYLCHOLINE, AND 4 MICROL. OF PROTEIN SOLUTION. AT 293 K, CRYSTALS REACHED MAXIMUM DIMENSIONS OF 0.1 X 0.3 X 0.3 MM3 IN 15 30 DAYS., pH 5.50