4CGK

Crystal structure of the essential protein PcsB from Streptococcus pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 31 2 1
Unit cell lengths	125.815, 125.815, 126.637
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.630 - 2.550
R-factor	0.23933
Rwork	0.238
R-free	0.27173
Structure solution method	SAD
Starting model (for MR)	NONE
RMSD bond length	0.005
RMSD bond angle	0.834
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELX
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.630	2.660
High resolution limit [Å]	2.550	2.550
Rmerge	0.080	0.640
Number of reflections	38172
<I/σ(I)>	11.9	2.9
Completeness [%]	99.9	99.8
Redundancy	10.6	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		CRYSTALS GREW IN 2UL DROPLETS FORMED BY MIXING 1 UL OF PROTEIN SOLUTION AT 10 MG ML-1 (BUFFERED IN 20 MM TRIS-HCL PH 7.5) AND 1 UL L OF PRECIPITANT SOLUTION FORMED BY 12% (V/V) POLYETHYLENGLYCOL 4000, 0.1M HEPES PH 7.5, 0.2M MAGNESIUM ACETATE IN 1:1 VOLUME RATIO