4W7U

Crystal structure of XacCel5A in the native form

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)	1.459
Spacegroup name	P 21 21 2
Unit cell lengths	79.367, 81.730, 48.232
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.540 - 1.480
R-factor	0.1461
Rwork	0.144
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gzj
RMSD bond length	0.011
RMSD bond angle	1.425
Data scaling software	XDS
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.540		1.570
High resolution limit [Å]	1.480	4.410	1.480
Rmerge	0.094	0.048
Rmeas	0.111	0.056	1.190
Total number of observations	353637
Number of reflections	100540	3790	15811
<I/σ(I)>	7.41	23.77	1.19
Completeness [%]	99.1	99.2	96.5
Redundancy	3.5

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