3N98

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

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	70.674, 79.020, 134.088
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.080 - 1.870
R-factor	0.16107
Rwork	0.159
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ufa
RMSD bond length	0.031
RMSD bond angle	2.210
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]	68.080	1.940
High resolution limit [Å]	1.870	1.870
Rmerge	0.104	0.481
Number of reflections	59969
<I/σ(I)>	24	2.2
Completeness [%]	95.4	84.3
Redundancy	10.8	4.8

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, 200 mM sodium chloride, 1% (v/v) dioxane and 5% (v/v) glycerol , VAPOR DIFFUSION, SITTING DROP, temperature 291K