3N92

Crystal structure of TK1436, a GH57 branching enzyme from hyperthermophilic archaeon Thermococcus kodakaraensis, in complex with glucose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.4586
Spacegroup name	P 21 21 21
Unit cell lengths	69.762, 82.735, 111.899
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.530 - 2.890
R-factor	0.22379
Rwork	0.220
R-free	0.30517
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ufa
RMSD bond length	0.012
RMSD bond angle	1.409
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.530	2.960
High resolution limit [Å]	2.890	2.890
Rmerge	0.087	0.577
Number of reflections	13850
<I/σ(I)>	16.8	2.4
Completeness [%]	91.7	90.1
Redundancy	5.3	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	100 mM sodium acetate (pH 5.5), 15% (w/v) PEG 8000, 10% (v/v) PEG 400 and 200 mM sodium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 291K