7H2D

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1397964787

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	2023-03-22
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.741, 42.741, 216.878
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.190 - 1.566
R-factor	0.2395
Rwork	0.237
R-free	0.28090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.020
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]	72.270	1.590
High resolution limit [Å]	1.560	1.560
Rmerge	0.169	7.365
Rmeas	0.172	7.541
Rpim	0.034	1.610
Total number of observations	753411	32004
Number of reflections	30087	1482
<I/σ(I)>	6.1	0.1
Completeness [%]	100.0
Redundancy	25	21.6
CC(1/2)	0.999	0.446

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)