4YTQ

Crystal structure of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex with 1-deoxy D-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	2012-10-22
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	52.327, 126.308, 99.498
Unit cell angles	90.00, 101.77, 90.00

Refinement procedure

Resolution	19.320 - 1.900
R-factor	0.177
Rwork	0.174
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qul
RMSD bond length	0.005
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]	19.320	19.320	1.970
High resolution limit [Å]	1.900	4.080	1.900
Rmerge	0.077	0.040	0.276
Total number of observations	289797	29544	28378
Number of reflections	98941
<I/σ(I)>	9.1	20.4	3.8
Completeness [%]	99.6	98.3	99.8
Redundancy	2.91	2.93	2.87

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.1 M Sodium acetate, 6 -9 % PEG 4000