7H1N

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with POB0120

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	42.533, 42.533, 217.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.390 - 1.407
R-factor	0.2261
Rwork	0.225
R-free	0.25370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.060
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]	72.510	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.086
Rmeas	0.087	11.291
Rpim	0.018	2.798
Total number of observations	958460	33022
Number of reflections	40966	2055
<I/σ(I)>	12.6	0.1
Completeness [%]	100.0
Redundancy	23.4	16.1
CC(1/2)	0.999	0.264

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)