7H28

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1216833237

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	2023-03-22
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.518, 42.518, 217.472
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.370 - 1.799
R-factor	0.2176
Rwork	0.216
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.990
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]	54.370	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.148	3.426
Rmeas	0.152	3.537
Rpim	0.036	0.841
Total number of observations	321877	38365
Number of reflections	19437	2554
<I/σ(I)>	11.3	1.3
Completeness [%]	98.3
Redundancy	16.6	15
CC(1/2)	0.999	0.530

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)