5F3R

Structure of oxidized UDP-galactopyranose mutase from Mycobacterium smegmatis in complex with magnesium ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	85.989, 85.989, 126.151
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.696 - 2.040
R-factor	0.1763
Rwork	0.173
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eqd
RMSD bond length	0.007
RMSD bond angle	1.063
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((phenix.refine: 1.9_1690))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.200	42.200	2.120
High resolution limit [Å]	2.040	4.420	2.040
Rmerge	0.074	0.041	0.923
Rmeas	0.075	0.042	0.940
Rpim	0.014	0.008	0.176
Total number of observations	874713
Number of reflections	30831
<I/σ(I)>	9.1
Completeness [%]	100.0	99.9	100
Redundancy	28.4	26.9	27.4
CC(1/2)		0.999	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	50 mM Tris-HCl, 25 mM MgCl2, 18% PEG 3350, 20% glycerol