2WAD

PENICILLIN-BINDING PROTEIN 2B (PBP-2B) FROM STREPTOCOCCUS PNEUMONIAE (STRAIN 5204)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2007-06-10
Detector	ADSC CCD
Spacegroup name	P 31
Unit cell lengths	128.788, 128.788, 123.139
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.500 - 2.180
R-factor	0.213
Rwork	0.211
R-free	0.26100
Structure solution method	MAD
Starting model (for MR)	NONE
RMSD bond length	0.007
RMSD bond angle	1.342
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	autoSHARP
Refinement software	REFMAC (5.5.0070)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.500	2.310
High resolution limit [Å]	2.180	2.180
Number of reflections	108466
<I/σ(I)>	17.34	2.97
Completeness [%]	91.0	70.1
Redundancy	4.4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8		100 MM BIS-TRIS-HCL PH 5.5, 300 MM NACL, 5 MM ZN ACETATE, 30% W/V POLYETHYLENE GLYCOL MME 550
1		8		100 MM BIS-TRIS-HCL PH 5.5, 300 MM NACL, 5 MM ZN ACETATE, 30% W/V POLYETHYLENE GLYCOL MME 550