4MIC

Crystal structure of Gpb in complex with SUGAR (N-{(2E)-3-[4-(PROPAN-2-YL)PHENYL]PROP-2-ENOYL}-BETA-D-GLUCOPYRANOSYLAMINE) (S6)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	293
Detector technology	CCD
Collection date	2013-02-22
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.5419
Spacegroup name	P 43 21 2
Unit cell lengths	128.740, 128.740, 116.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.140 - 2.450
R-factor	0.18899
Rwork	0.187
R-free	0.23354
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3sym
RMSD bond length	0.005
RMSD bond angle	0.981
Data reduction software	CrysalisPro
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.230	2.580
High resolution limit [Å]	2.450	2.450
Number of reflections	33056
<I/σ(I)>	6.3	1.8
Completeness [%]	91.4	95.6
Redundancy	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SMALL TUBES	6.7	289	10 mM BES buffer, pH 6.7, SMALL TUBES, temperature 289K