3LUB

Crystal structure of Putative creatinine amidohydrolase (YP_211512.1) from Bacteroides fragilis NCTC 9343 at 2.11 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-31
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	55.906, 156.790, 170.161
Unit cell angles	90.00, 95.29, 90.00

Refinement procedure

Resolution	43.033 - 2.110
R-factor	0.153
Rwork	0.151
R-free	0.19300
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.416
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]	43.033	43.033	2.190
High resolution limit [Å]	2.110	4.530	2.110
Rmerge	0.122	0.059	0.597
Number of reflections	167009	17041	17620
<I/σ(I)>	8.25	19.4	2.1
Completeness [%]	99.8	99.5	99.9
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	277	0.2000M CaAcetate, 20.0000% PEG-3350, No Buffer pH 7.3, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K