7H2J

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1787627869

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	42.584, 42.584, 216.743
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.860 - 1.762
R-factor	0.2347
Rwork	0.232
R-free	0.29160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.040
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]	33.480	1.800
High resolution limit [Å]	1.760	1.760
Rmerge	0.230	7.877
Rmeas	0.235	8.046
Rpim	0.047	1.622
Total number of observations	531963	27908
Number of reflections	21002	1156
<I/σ(I)>	4.9	0.1
Completeness [%]	99.9
Redundancy	25.3	24.1
CC(1/2)	0.998	0.330

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)