7H2B

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1272517105

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	42.300, 42.300, 216.631
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.030 - 1.602
R-factor	0.2291
Rwork	0.228
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.040
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]	72.210	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.131	9.318
Rmeas	0.134	9.519
Rpim	0.027	1.928
Total number of observations	694028	33254
Number of reflections	27311	1387
<I/σ(I)>	8.4	0.2
Completeness [%]	100.0
Redundancy	25.4	24
CC(1/2)	0.999	0.254

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)