6LEG

Structure of E. coli beta-glucuronidase complex with 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	207.527, 75.926, 168.281
Unit cell angles	90.00, 96.79, 90.00

Refinement procedure

Resolution	29.792 - 2.603
R-factor	0.2333
Rwork	0.232
R-free	0.28790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k46
RMSD bond length	0.008
RMSD bond angle	1.029
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	2.690
High resolution limit [Å]	2.600	5.590	2.600
Rmerge	0.159	0.037	0.760
Rmeas	0.179	0.043	0.897
Rpim	0.080	0.021	0.468
Total number of observations	362631
Number of reflections	79253	8139	7489
<I/σ(I)>	6.4
Completeness [%]	99.2	99	94.7
Redundancy	4.6	4.6	2.9
CC(1/2)		0.998	0.791

Crystallization Conditions

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