3QZ4

Crystal structure of an Endo-1,4-beta-xylanase D (BT_3675) from Bacteroides thetaiotaomicron VPI-5482 at 1.74 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	2010-07-25
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.95369,0.97915,0.97901
Spacegroup name	P 1 21 1
Unit cell lengths	51.163, 99.252, 65.003
Unit cell angles	90.00, 97.92, 90.00

Refinement procedure

Resolution	29.865 - 1.740
R-factor	0.1616
Rwork	0.159
R-free	0.20200
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	SHELX
Refinement software	BUSTER-TNT (2.8.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.865	29.865	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge		0.043	0.825
Total number of observations		3040	20027
Number of reflections	65872
<I/σ(I)>	8.9	24.2	1.6
Completeness [%]	100.0	98.3	100
Redundancy	4.2	4	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	20.40% polyethylene glycol 8000, 0.1M HEPES pH 8.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K