7H2G

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1509195674

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	42.553, 42.553, 216.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.070 - 1.250
R-factor	0.2148
Rwork	0.214
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.180
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]	36.670	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.059	2.409
Rmeas	0.060	2.741
Rpim	0.012	1.253
Total number of observations	1087041	10459
Number of reflections	56392	2451
<I/σ(I)>	17.3	0.2
Completeness [%]	99.2
Redundancy	19.3	4.3
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)