7H1J

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z68299550

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	42.666, 42.666, 216.082
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.020 - 1.550
R-factor	0.2359
Rwork	0.234
R-free	0.26970
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 (17-FEB-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.030	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.126	6.427
Rmeas	0.128	6.583
Rpim	0.026	1.410
Total number of observations	767129	31389
Number of reflections	30428	1463
<I/σ(I)>	9.4	0.2
Completeness [%]	100.0
Redundancy	25.2	21.5
CC(1/2)	0.997	0.414

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)