7GPE

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z760031264

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.775, 62.529, 147.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.640 - 1.520
R-factor	0.19068
Rwork	0.190
R-free	0.21183
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.579
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.570	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.145	4.109
Rmeas	0.151	4.314
Rpim	0.041	1.287
Total number of observations	806760	31510
Number of reflections	60715	2906
<I/σ(I)>	8.2	0.4
Completeness [%]	98.1
Redundancy	13.3	10.8
CC(1/2)	0.997	0.268

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.14	298	25% PEG 3350, 0.1M Tris, 0.2M Ammonium acetate