4WOK

Crystal structure of UDP-glucose 4-epimerase from Brucella ovis in complex with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-06
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	76.480, 86.460, 126.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.230 - 1.850
R-factor	0.1686
Rwork	0.167
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c20 modified with CCP4 program CHAINSAW
RMSD bond length	0.008
RMSD bond angle	1.136
Data reduction software	XDS
Data scaling software	XSCALE (2.5.6)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.035	0.019	0.556
Rmeas	0.040	0.021	0.693
Total number of observations	170114
Number of reflections	36182	457	2625
<I/σ(I)>	26.39	87.59	2.01
Completeness [%]	99.7	97.2	99.1
Redundancy	4.7		2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	MCSG1 screen, g11 40% PEG 300, 100mM NaPhosphate pH 4.2; BrovA.00085.c.B1.PS02133 at 15mg/ml, supplemented with 2.5mM NAD; direct cryo; tray 257996g11, puck kpy8-8