7H23

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1148747945

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	42.795, 42.795, 216.504
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.070 - 1.492
R-factor	0.2329
Rwork	0.231
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.030
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]	72.180	1.520
High resolution limit [Å]	1.490	1.490
Rmerge	0.087	7.516
Rmeas	0.089	7.718
Rpim	0.018	1.736
Total number of observations	844011	32814
Number of reflections	34317	1684
<I/σ(I)>	11.9	0.1
Completeness [%]	99.8
Redundancy	24.6	19.5
CC(1/2)	0.999	0.303

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)