8DHW

Treponema lecithinolyticum beta-glucuronidase in complex with a UNC4917-glucuronide conjugate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03319
Spacegroup name	P 41 21 2
Unit cell lengths	94.485, 94.485, 287.607
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.130 - 1.750
R-factor	0.1738
Rwork	0.173
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bjq
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.130	49.130	1.780
High resolution limit [Å]	1.750	9.590	1.750
Rmerge	0.087	0.045	1.291
Rmeas	0.092	0.048	1.478
Rpim	0.028	0.015	0.700
Total number of observations	1317703	9250	24785
Number of reflections	131523	975	6096
<I/σ(I)>	14.4	41.7	1
Completeness [%]	99.7	99.5	95.3
Redundancy	10	9.5	4.1
CC(1/2)	0.999	0.999	0.465

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	2.4 M ammonium sulfate, 0.1 M MOPS