7H1L

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with POB0087

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	42.600, 42.600, 216.945
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.140 - 1.535
R-factor	0.2322
Rwork	0.230
R-free	0.27120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (20-OCT-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.300	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.133	7.709
Rmeas	0.136	7.905
Rpim	0.027	1.734
Total number of observations	787478	31582
Number of reflections	31682	1533
<I/σ(I)>	6.2	0.1
Completeness [%]	100.0
Redundancy	24.9	20.6
CC(1/2)	0.999	0.587

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)