5BR7

Structure of UDP-galactopyranose mutase from Corynebacterium diphtheriae in complex with citrate 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	2014-10-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	98.278, 98.278, 126.223
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.720 - 1.950
R-factor	0.1546
Rwork	0.153
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bi7
RMSD bond length	0.008
RMSD bond angle	1.047
Data reduction software	HKL-2000
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	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.103	0.062	0.756
Rmeas	0.105	0.063	0.775
Rpim	0.020	0.012	0.164
Total number of observations	1075063
Number of reflections	45492
<I/σ(I)>	8.7
Completeness [%]	99.9	99.9	99.6
Redundancy	23.6	27.5	20.1
CC(1/2)		0.999	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	100 mM sodium citrate, 15% isopropanol, 16-18% PEG5000 MME
2	VAPOR DIFFUSION, HANGING DROP	5.6	298	100 mM sodium citrate, 15% isopropanol, 16-18% PEG5000 MME. soaked in 100 mM potassium citrate, pH 5.6, 15% isopropanol, 18% PEG5000 MME prior to cryoprotection