2I58

Crystal Structure of RafE from Streptococcus pneumoniae complexed with raffinose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	100
Detector technology	CCD
Collection date	2006-05-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	49.214, 119.435, 146.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.270 - 2.800
Rwork	0.211
R-free	0.29600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2 models: 2HQ0 residues 1-114 and 278-327 and 2HQ0 residues 115-277 and 328-387
RMSD bond length	0.019
RMSD bond angle	1.756
Data reduction software	d*TREK
Data scaling software	d*TREK (9.5L)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.210	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.171	0.461
Total number of observations		13379
Number of reflections	20180
<I/σ(I)>	7	2.7
Completeness [%]	91.5	98.1
Redundancy	6.59	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	25.5% PEG4000 0.085M Ammonium sulfate, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K