4YTR

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-10-23
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	52.380, 126.330, 92.920
Unit cell angles	90.00, 98.70, 90.00

Refinement procedure

Resolution	21.710 - 1.900
R-factor	0.193
Rwork	0.188
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qul
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	d*TREK (8.0SSI)
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.140	22.140	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.085	0.039	0.299
Total number of observations	271251	28396	19640
Number of reflections	92108
<I/σ(I)>	8.7	20.8	3.4
Completeness [%]	98.2	98.2	85.2
Redundancy	2.92	3	2.45

Crystallization Conditions

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