5KLE

Structure of CBM_E1, a novel carbohydrate-binding module found by sugar cane soil metagenome, complexed with cellopentaose

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	2014-06-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.96
Spacegroup name	I 21 3
Unit cell lengths	88.812, 88.812, 88.812
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.257 - 1.500
R-factor	0.1564
Rwork	0.155
R-free	0.18290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5klf
RMSD bond length	0.022
RMSD bond angle	1.716
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.410	44.410	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.077	0.022	0.844
Rmeas	0.085	0.025	0.930
Rpim	0.034	0.011	0.386
Total number of observations	114680	705	4749
Number of reflections	18747
<I/σ(I)>	17.9	58	2.2
Completeness [%]	99.5	98	90.7
Redundancy	6.1	5.3	5.6
CC(1/2)	0.999	0.999	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	4 M sodium formate