7R1L

Clostridium thermocellum CtCBM50 structure in complex with beta-1,4-GlcNAc trisaccharide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-09
Detector	PSI JUNGFRAU 4M
Wavelength(s)	0.96770
Spacegroup name	C 1 2 1
Unit cell lengths	99.390, 41.770, 42.870
Unit cell angles	90.00, 96.90, 90.00

Refinement procedure

Resolution	49.340 - 1.450
R-factor	0.1775
Rwork	0.176
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5k2l
RMSD bond length	0.027
RMSD bond angle	2.726
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.340	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.048	0.735
Rpim	0.025	0.468
Number of reflections	30139	1427
<I/σ(I)>	20.9
Completeness [%]	97.1	91.7
Redundancy	8.6	6.8
CC(1/2)	1.000	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293.15	0.1 M sodium acetate buffer pH 4.6, 2 M ammonium sulphate