4AQ4

substrate bound sn-glycerol-3-phosphate binding periplasmic protein ugpB from Escherichia coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-18
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 43 21 2
Unit cell lengths	49.346, 49.346, 406.894
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.372 - 1.800
R-factor	0.1641
Rwork	0.163
R-free	0.19220
Structure solution method	SAD
Starting model (for MR)	NONE
RMSD bond length	0.006
RMSD bond angle	1.019
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (AUTOSOL)
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.910
High resolution limit [Å]	1.800	1.800
Rmerge	0.060	0.400
Number of reflections	88817
<I/σ(I)>	18.8	3.9
Completeness [%]	99.7	98.5
Redundancy	5.1	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5		VAPOUR DIFFUSION (1:1 MIX): 5 MM COBALT(II) CHLORIDE, 5 MM NICKEL(II) CHLORIDE, 5 MM CADMIUM CHLORIDE, 5 MM MAGNESIUM CHLORIDE, 0.1 M HEPES PH 7.5, 12% W/V POLYETHYLENE GLYCOL 3350, 0.3% N-OCTYL-BETA-D-GLUCOSIDE, 5MM SN- GLYCEROL-3-PHOSPHATE, 1% GLYCEROL, 90 MG/ML PROTEIN
1	VAPOR DIFFUSION	7.5		VAPOUR DIFFUSION (1:1 MIX): 5 MM COBALT(II) CHLORIDE, 5 MM NICKEL(II) CHLORIDE, 5 MM CADMIUM CHLORIDE, 5 MM MAGNESIUM CHLORIDE, 0.1 M HEPES PH 7.5, 12% W/V POLYETHYLENE GLYCOL 3350, 0.3% N-OCTYL-BETA-D-GLUCOSIDE, 5MM SN- GLYCEROL-3-PHOSPHATE, 1% GLYCEROL, 90 MG/ML PROTEIN