2P5Y

Crystal structure of Thermus thermophilus HB8 UDP-glucose 4-epimerase complex with NAD

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2007-03-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97928
Spacegroup name	P 41 3 2
Unit cell lengths	135.667, 135.667, 135.667
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.920
R-factor	0.192
Rwork	0.191
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p5u
RMSD bond length	0.011
RMSD bond angle	1.282
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.990
High resolution limit [Å]	1.920	4.140	1.920
Rmerge		0.046	0.312
Number of reflections	33164
<I/σ(I)>	15.2
Completeness [%]	100.0	99.9	100
Redundancy	42.4	38.4	41.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	USING 1 MICROLITER DROPS CONTAINING EQUAL VOLUMES OF PROTEIN CONCENTRATE (11.71 mg/ml) AND RESERVOIR SOLUTION CONTAINING 1.0M Magnesium sulfate, 0.1M Sodium citrate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K