4W7W

High-resolution structure of XacCel5A in complex 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	2013-08-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.918
Spacegroup name	P 21 21 2
Unit cell lengths	79.874, 82.018, 48.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.010 - 1.050
R-factor	0.1415
Rwork	0.141
R-free	0.16010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gzj
RMSD bond length	0.008
RMSD bond angle	1.367
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.109	0.029	1.172
Rmeas	0.120	0.032	1.290
Total number of observations	837257
Number of reflections	148263	5898	23566
<I/σ(I)>	11.28	53.48	1.75
Completeness [%]	99.8	99.2	99.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M sodium cacodylate, 0.2 M sodium acetate, 28% PEG8000, 5% glycerol