7H2R

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z31735562

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	2023-04-21
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.398, 42.398, 215.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.120 - 1.321
R-factor	0.2186
Rwork	0.217
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.160
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]	53.890	1.340
High resolution limit [Å]	1.320	1.320
Rmerge	0.057	4.308
Rmeas	0.059	4.555
Rpim	0.012	1.429
Total number of observations	1029636	20468
Number of reflections	47652	2197
<I/σ(I)>	17.2	0.2
Completeness [%]	99.6
Redundancy	21.6	9.3
CC(1/2)	0.998	0.343

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)