6LEL

Structure of E. coli beta-glucuronidase complex with C6-hexyl uronic isofagomine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	110
Detector technology	CCD
Collection date	2017-10-24
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	165.781, 76.720, 124.888
Unit cell angles	90.00, 124.64, 90.00

Refinement procedure

Resolution	29.495 - 2.498
R-factor	0.2404
Rwork	0.238
R-free	0.28630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k46
RMSD bond length	0.013
RMSD bond angle	1.636
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.590
High resolution limit [Å]	2.498	5.380	2.500
Rmerge	0.095	0.033	0.638
Rmeas	0.111	0.039	0.763
Rpim	0.057	0.020	0.412
Number of reflections	43895	4593	4024
<I/σ(I)>	8
Completeness [%]	97.9	99.9	90.3
Redundancy	3.6	3.7	2.8
CC(1/2)		0.998	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M MgCl2, 0.1 M Tris-HCl, pH 8.5 and 21% PEG4K