6JZ6

b-glucuronidase from Ruminococcus gnavus in complex with C6-substituted uronic isofagomine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	277
Detector technology	CCD
Collection date	2018-10-17
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	161.945, 102.533, 111.961
Unit cell angles	90.00, 130.91, 90.00

Refinement procedure

Resolution	29.001 - 1.605
R-factor	0.1523
Rwork	0.152
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5z18
RMSD bond length	0.006
RMSD bond angle	1.119
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	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.068	0.024	0.796
Rmeas	0.076	0.027	0.894
Rpim	0.033	0.012	0.401
Total number of observations	908745
Number of reflections	174580	18055	17110
<I/σ(I)>	10.3
Completeness [%]	97.2	99.2	95.5
Redundancy	5.2	5.3	4.9
CC(1/2)		0.999	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	70% MPD, 0.1 M HEPES, pH 7.5, 0.2 M CaCl2