7HOW

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014812-001

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	2023-09-27
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.627, 42.627, 216.053
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.010 - 1.450
R-factor	0.26002
Rwork	0.259
R-free	0.28804
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.979
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	216.060	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.060
Rmeas	0.062	12.393
Rpim	0.013	2.876
Total number of observations	891936	32281
Number of reflections	36885	1785
<I/σ(I)>	18.4	0.1
Completeness [%]	100.0
Redundancy	24.2	18.1
CC(1/2)	0.997	0.321

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)