3K50

Crystal structure of Putative S41 protease (YP_211611.1) from Bacteroides fragilis NCTC 9343 at 2.00 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-14
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97936
Spacegroup name	P 21 21 21
Unit cell lengths	42.274, 91.435, 107.126
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.311 - 2.000
R-factor	0.159
Rwork	0.157
R-free	0.20500
Structure solution method	MAD
RMSD bond length	0.019
RMSD bond angle	1.794
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.311	29.310	2.070
High resolution limit [Å]	2.000	4.300	2.000
Rmerge	0.068	0.022	0.548
Number of reflections	28549	5321	4751
<I/σ(I)>	9.72	30.6	1.5
Completeness [%]	98.0	97.4	89.6
Redundancy	3.59

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	1.0000M LiCl, 20.0000% PEG-6000, 0.1M MES pH 6.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K