1OF4

Structural and thermodynamic dissection of specific mannan recognition by a carbohydrate-binding module, TmCBM27

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	31.913, 49.567, 96.922
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.600
R-factor	0.165
Rwork	0.163
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.740 *
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.070	0.391
Number of reflections	19916
<I/σ(I)>	17.6	4.6
Completeness [%]	100.0	100
Redundancy	5.0 *	5.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.6		1.5 M AMMONIUM SULFATE, 0.1 M NA-ACETATE PH 4.6

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	25 (mg/ml)
2	1	reservoir	ammonium sulfate	1.5 (M)
3	1	reservoir	sodium acetate	0.1 (M)	pH4.6