4QT9

Crystal structure of a putative glucoamylase (BACCAC_03554) from Bacteroides caccae ATCC 43185 at 2.05 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-17
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97886,0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	117.925, 80.728, 90.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.614 - 2.050
R-factor	0.184
Rwork	0.182
R-free	0.22020
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	XSCALE (July 4, 2012 BUILT=20130617)
Phasing software	SHELX
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.614		2.120
High resolution limit [Å]	2.050	4.400	2.050
Rmerge	0.173	0.068	0.967
Rmeas		0.075	1.069
Number of reflections	54536	5840	4726
<I/σ(I)>	7.01	16.5	1.9
Completeness [%]	98.9	99.2	90.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2M sodium acetate, 30.0% polyethylene glycol 4000, 0.1M tris hydrochloride pH 8.5, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 293K