7QEE

SN243 mutant D415N bound to para-nitrophenyl-Beta-D-glucuronide

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	62.499, 82.173, 93.041
Unit cell angles	113.69, 90.65, 90.31

Refinement procedure

Resolution	47.819 - 2.374
R-factor	0.2197
Rwork	0.217
R-free	0.27290
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]	75.240	75.240	2.500
High resolution limit [Å]	2.370	7.510	2.370
Rmerge	0.136	0.065	0.762
Rmeas	0.165	0.077	1.078
Rpim	0.092	0.042	0.762
Total number of observations	181699	6510	14441
Number of reflections	65955	2078	9249
<I/σ(I)>	2.5	4.9	0.7
Completeness [%]	96.3	96.1	92.3
Redundancy	2.8	3.1	1.6
CC(1/2)	0.988	0.990	0.457

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES pH 6.5, 0.01 M ZnSO4 and 25% PEG MME 550"