6LEJ

Structure of E. coli beta-glucuronidase complex with C6-propyl 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	167.686, 76.551, 125.426
Unit cell angles	90.00, 124.85, 90.00

Refinement procedure

Resolution	29.748 - 2.617
R-factor	0.2394
Rwork	0.237
R-free	0.27970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k46
RMSD bond length	0.012
RMSD bond angle	1.531
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	2.340
High resolution limit [Å]	2.260	4.860	2.260
Rmerge	0.082	0.036	0.573
Rmeas	0.092	0.041	0.642
Rpim	0.040	0.019	0.284
Total number of observations	325144
Number of reflections	61283	6275	5546
<I/σ(I)>	7.5
Completeness [%]	97.9	97.9	89.1
Redundancy	5.3	4.7	4.6
CC(1/2)		0.997	0.838

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