4RPL

Crystal structure of Micobacterium tuberculosis UDP-Galactopyranose mutase in complex with tetrafluorinated substrate analog UDP-F4-Galp

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	171.290, 98.290, 100.520
Unit cell angles	90.00, 109.94, 90.00

Refinement procedure

Resolution	48.625 - 2.250
R-factor	0.2203
Rwork	0.218
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MtUGM in complex with UDP-Galp (4RPG)
RMSD bond length	0.002
RMSD bond angle	0.595
Data reduction software	AutoProcess
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.625		2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.097	0.040	0.874
Number of reflections	74331
<I/σ(I)>	9.39	23.21	1.66
Completeness [%]	99.8	98.9	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Hanging drop vapor diffusion	5.5	277	0.1M Bis-Tris pH 5.5, 20% PEG 3350, 10mM Hexammine cobalt (III) chloride, Hanging drop vapor diffusion, temperature 277K