4YTT

Crystal structure of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex with 6-deoxy L-psicose

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	2015-01-22
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	52.400, 126.730, 99.340
Unit cell angles	90.00, 101.71, 90.00

Refinement procedure

Resolution	23.420 - 1.800
R-factor	0.193
Rwork	0.190
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qul
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	d*TREK (9.4SSI)
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.420	23.420	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.078	0.043	0.339
Total number of observations	379956	44058	23665
Number of reflections	113999
<I/σ(I)>	7.9	19.8	2.4
Completeness [%]	97.3	99.5	82.2
Redundancy	3.31	3.69	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