7QEF

Crystal structure of para-nitrophenyl-Beta-D-glucuronide bound to a mutant of SN243 (D415A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	P 1
Unit cell lengths	63.376, 81.675, 93.548
Unit cell angles	66.57, 89.39, 89.17

Refinement procedure

Resolution	48.081 - 2.410
R-factor	0.2185
Rwork	0.215
R-free	0.28550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7qe1
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.830	85.830	2.540
High resolution limit [Å]	2.410	7.620	2.410
Rmerge	0.122	0.056	0.881
Rmeas	0.160	0.071	1.188
Rpim	0.101	0.043	0.790
Total number of observations	130173	4311	17322
Number of reflections	62881	1862	9222
<I/σ(I)>	6.5	17.4	1.8
Completeness [%]	94.5	88.3	94.6
Redundancy	2.1	2.3	1.9
CC(1/2)	0.986	0.990	0.412

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	283	0.1 M MES pH 6.5, 0.01 M ZnSO4 and 25% PEG MME 550