4G5A

Crystal structure of a putative member of duf 3244 protein family (BT_1867) from Bacteroides thetaiotaomicron VPI-5482 at 1.69 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-06-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91837,0.97949,0.97882
Spacegroup name	P 21 21 2
Unit cell lengths	87.042, 93.255, 27.654
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.704 - 1.690
R-factor	0.1791
Rwork	0.178
R-free	0.20860
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.387
Data reduction software	XDS
Data scaling software	XSCALE (March 15, 2012)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.704		1.750
High resolution limit [Å]	1.690	3.630	1.690
Rmerge	0.035	0.017	0.458
Rmeas	0.047	0.022	0.611
Total number of observations	90460
Number of reflections	25699	4507	4653
<I/σ(I)>	13.99	38.4	1.9
Completeness [%]	95.1	91.2	96.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.095M sodium citrate pH 5.6, 19% 2-propanol, 5% glycerol, 19% polyethylene glycol 4000, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K