7H2S

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z396117078

This is a non-PDB format compatible entry.

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	42.395, 42.395, 215.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.620 - 1.570
R-factor	0.2365
Rwork	0.235
R-free	0.26670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.010
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]	215.880	1.600
High resolution limit [Å]	1.570	1.570
Rmerge	0.097	8.547
Rmeas	0.099	8.747
Rpim	0.020	1.834
Total number of observations	732416	30982
Number of reflections	28948	1384
<I/σ(I)>	11	0.1
Completeness [%]	99.9
Redundancy	25.3	22.4
CC(1/2)	1.000	0.324

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)