7H1H

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1201620232

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	2023-03-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.313, 42.313, 216.881
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.520 - 1.684
R-factor	0.2491
Rwork	0.246
R-free	0.30010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (17-FEB-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.380	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.203
Rmeas	0.207	71.913
Rpim	0.041	13.877
Total number of observations	638485	31040
Number of reflections	25178	1175
<I/σ(I)>	4.7	0
Completeness [%]	99.8
Redundancy	25.4	26.4
CC(1/2)	0.999	0.452

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)