7H1Y

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z57493554

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	2023-03-23
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.582, 42.582, 217.035
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.590 - 1.371
R-factor	0.2198
Rwork	0.218
R-free	0.24780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (26-JUL-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.640	1.390
High resolution limit [Å]	1.370	1.370
Rmerge	0.051	6.945
Rmeas	0.052	7.203
Rpim	0.011	1.885
Total number of observations	999537	29112
Number of reflections	43592	2048
<I/σ(I)>	19.9	0.1
Completeness [%]	100.0
Redundancy	22.9	14.2
CC(1/2)	0.999	0.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	298	30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)