7QEA

Crystal structure of fluorescein-di-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	63.268, 81.565, 93.393
Unit cell angles	66.64, 89.38, 89.57

Refinement procedure

Resolution	51.113 - 2.280
R-factor	0.2012
Rwork	0.198
R-free	0.25230
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]	74.880	74.880	2.400
High resolution limit [Å]	2.280	7.210	2.280
Rmerge	0.095	0.045	0.876
Rmeas	0.124	0.058	1.151
Rpim	0.079	0.036	0.737
Total number of observations	171343	5068	25317
Number of reflections	75860	2301	11114
<I/σ(I)>	3.8	9.3	0.8
Completeness [%]	97.0	93.1	97.2
Redundancy	2.3	2.2	2.3
CC(1/2)	0.992	0.993	0.452

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M MES pH 6.5, 0.01 M ZnSO4 and 25% PEG MME 550