4XGK

Crystal structure of UDP-galactopyranose mutase from Corynebacterium diphtheriae in complex with 2-[4-(4-chlorophenyl)-7-(2-thienyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-trien-3-yl]acetic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-09-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1
Spacegroup name	P 64 2 2
Unit cell lengths	179.362, 179.362, 145.236
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.771 - 2.652
R-factor	0.1844
Rwork	0.182
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i8t
RMSD bond length	0.009
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.740
High resolution limit [Å]	2.650	5.710	2.650
Rmerge	0.076	0.046	0.790
Rmeas	0.080	0.049	0.834
Rpim	0.025	0.016	0.265
Total number of observations	391794
Number of reflections	40032
<I/σ(I)>	7.9
Completeness [%]	99.2	99.4	98.6
Redundancy	9.8	9.1	9.7
CC(1/2)		0.999	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	100 mM Bis-Tris, 2 M ammonium sulfate