4YTS

Crystal structure of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex with 1-deoxy 3-keto D-galactitol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-24
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	52.503, 126.733, 99.520
Unit cell angles	90.00, 101.89, 90.00

Refinement procedure

Resolution	32.460 - 2.140
R-factor	0.209
Rwork	0.203
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qul
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	SCALEPACK
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.140	5.810	2.140
Rmerge	0.130	0.112	0.390
Total number of observations	218327
Number of reflections	67876
<I/σ(I)>	10.3
Completeness [%]	96.3	96.9	99.3
Redundancy	3.2	3.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	6-9 % PEG4000, 0.1 M Sodium acetate