5Z19

The crystal structure of Ruminococcus gnavus beta-glucuronidase in complex with uronic isofagomine

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	2014-11-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	181.282, 112.359, 209.795
Unit cell angles	90.00, 93.45, 90.00

Refinement procedure

Resolution	29.916 - 2.503
R-factor	0.1684
Rwork	0.166
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.909
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	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.106	0.040	0.705
Rmeas	0.126	0.048	0.877
Rpim	0.067	0.026	0.513
Total number of observations	453760
Number of reflections	142552	14357	13990
<I/σ(I)>	11.1
Completeness [%]	98.9	97.8	97.3
Redundancy	3.2	3.1	2.6
CC(1/2)		0.998	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	100mM Sodium Citrate buffer, pH 4.3, 100mM Sodium Citrate salt, 22%(w/v) PEG3350