3B5Q

Crystal structure of a putative sulfatase (NP_810509.1) from Bacteroides thetaiotaomicron VPI-5482 at 2.40 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97942
Spacegroup name	P 41
Unit cell lengths	106.275, 106.275, 111.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.907 - 2.400
R-factor	0.152
Rwork	0.149
R-free	0.20600
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.495
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.907	29.907	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.149	0.066	0.673
Total number of observations		3618	13362
Number of reflections	47977
<I/σ(I)>	4.4	8.6	1
Completeness [%]	99.1	95.3	98.6
Redundancy	6.2	6.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	NANODROP, 20.0% PEG 8000, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K