5Z1B

Structure of Bifidobacterium dentium beta-glucuronidase complexed with coumarin-3-O-glucuronide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	91.340, 104.165, 160.673
Unit cell angles	90.00, 90.40, 90.00

Refinement procedure

Resolution	29.164 - 1.450
R-factor	0.1302
Rwork	0.130
R-free	0.16020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.395
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.500
High resolution limit [Å]	1.450	3.120	1.450
Rmerge	0.041	0.016	0.570
Rmeas	0.049	0.019	0.677
Rpim	0.025	0.010	0.360
Number of reflections	527681	53484	51597
<I/σ(I)>	13.8
Completeness [%]	99.5	99.6	97.8
Redundancy	3.6	3.7	3.2
CC(1/2)		0.999	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	100mM Sodium cacodylate, pH 6.5, 18%(w/v) PEG2000 MME