7H27

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1203191681

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	2023-03-23
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.871, 42.871, 216.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.320 - 1.351
R-factor	0.2249
Rwork	0.224
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (14-JUN-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.600	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.061	5.037
Rmeas	0.062	5.277
Rpim	0.013	1.546
Total number of observations	1032528	24988
Number of reflections	45967	2212
<I/σ(I)>	17.5	0.2
Completeness [%]	100.0
Redundancy	22.5	11.3
CC(1/2)	0.999	0.438

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)