6LEM

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	110
Detector technology	CCD
Collection date	2017-11-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	168.361, 76.404, 126.400
Unit cell angles	90.00, 124.97, 90.00

Refinement procedure

Resolution	28.251 - 3.188
R-factor	0.2167
Rwork	0.211
R-free	0.26960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k46
RMSD bond length	0.003
RMSD bond angle	0.662
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	3.310
High resolution limit [Å]	3.188	6.870	3.200
Rmerge	0.157	0.040	0.794
Rmeas	0.172	0.044	0.953
Rpim	0.069	0.018	0.513
Number of reflections	21727	2274	2003
<I/σ(I)>	5.4
Completeness [%]	98.4	99.5	91.2
Redundancy	6	6.1	2.9
CC(1/2)		0.997	0.544

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