4MI3

Crystal structure of Gpb in complex with SUGAR (N-{(2R)-2-METHYL-3-[4-(PROPAN-2-YL)PHENYL]PROPANOYL}-BETA-D-GLUCOPYRANOSYLAMINE) (S21)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-2
Synchrotron site	MAX II
Beamline	I911-2
Temperature [K]	293
Detector technology	CCD
Collection date	2013-02-20
Detector	MAR CCD 165 mm
Wavelength(s)	1.04
Spacegroup name	P 43 21 2
Unit cell lengths	128.630, 128.630, 117.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.560 - 2.150
R-factor	0.16502
Rwork	0.163
R-free	0.20347
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3sym
RMSD bond length	0.009
RMSD bond angle	1.300
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.890	2.270
High resolution limit [Å]	2.150	2.150
Number of reflections	52824
<I/σ(I)>	8.8	3.3
Completeness [%]	98.4	97.3
Redundancy	4.6	4.4

Crystallization Conditions

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