9RGA

Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS87208 from ECBL

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	59.820, 59.820, 214.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.500 - 1.380
R-factor	0.1782
Rwork	0.178
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.852
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.850	45.850	1.460
High resolution limit [Å]	1.380	4.130	1.380
Rmerge	0.076	0.031	1.151
Rmeas	0.080	0.032	1.206
Number of reflections	81054	3378	12845
<I/σ(I)>	17.41
Completeness [%]	99.9
Redundancy	11.1
CC(1/2)	0.999	0.999	0.621

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000