7GOY

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z375990520

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	42.771, 62.505, 147.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.730 - 1.630
R-factor	0.18467
Rwork	0.184
R-free	0.20702
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.533
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]	73.730	1.710
High resolution limit [Å]	1.630	1.630
Rmerge	0.143	2.541
Rmeas	0.148	2.641
Rpim	0.040	0.715
Total number of observations	676341	95611
Number of reflections	49964	7110
<I/σ(I)>	9.5	1.4
Completeness [%]	98.6
Redundancy	13.5	13.4
CC(1/2)	0.998	0.469

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