7H21

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269221363

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	42.648, 42.648, 216.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.520 - 1.462
R-factor	0.2276
Rwork	0.226
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.020
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]	33.520	1.480
High resolution limit [Å]	1.460	1.460
Rmerge	0.066	8.606
Rmeas	0.068	8.851
Rpim	0.014	2.031
Total number of observations	883485	32174
Number of reflections	36338	1747
<I/σ(I)>	15.7	0.1
Completeness [%]	100.0
Redundancy	24.3	18.4
CC(1/2)	0.998	0.371

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)