5N6T

Thermotoga maritima family 1 glycoside hydrolase complexed with a cyclophellitol analogue transition state mimic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	P 21 21 21
Unit cell lengths	94.839, 94.840, 112.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.410 - 2.100
R-factor	0.18671
Rwork	0.184
R-free	0.23666
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1od0
RMSD bond length	0.016
RMSD bond angle	1.729
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.460	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.105	0.966
Rpim	0.044	0.408
Number of reflections	60171	4395
<I/σ(I)>	12.8	2.3
Completeness [%]	100.0	100
Redundancy	7.4	7.5
CC(1/2)	0.998	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	291	PEG 4000, potassium sodium tartrate, bis-tris propane