4QHW

Crystal structure of a putative two-domain sugar hydrolase (BACCAC_02064) from Bacteroides caccae ATCC 43185 at 1.35 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-16
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	C 2 2 21
Unit cell lengths	87.055, 117.803, 113.748
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.812 - 1.350
R-factor	0.1074
Rwork	0.106
R-free	0.13360
Structure solution method	SAD
RMSD bond length	0.026
RMSD bond angle	2.263
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	SHELX
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.812	29.812	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge		0.082	0.501
Total number of observations		8528	22626
Number of reflections	127336
<I/σ(I)>	8.2	8.1	1.5
Completeness [%]	99.8	96.3	97.4
Redundancy	5.7	5.7	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	2.0M ammonium sulfate, 2.0% polyethylene glycol 400, 0.1M sodium HEPES pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K