7H1K

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z57122377

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	42.877, 42.877, 216.741
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.190 - 1.505
R-factor	0.2311
Rwork	0.230
R-free	0.25420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (14-JUN-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.250	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.122	7.294
Rmeas	0.125	7.485
Rpim	0.025	1.667
Total number of observations	828399	32446
Number of reflections	33634	1637
<I/σ(I)>	8.8	0.1
Completeness [%]	99.9
Redundancy	24.6	19.8
CC(1/2)	0.996	0.427

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)