7HP2

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014767-001

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	2023-09-29
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.119, 42.119, 215.607
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.900 - 1.540
R-factor	0.24915
Rwork	0.247
R-free	0.29563
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.649
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]	215.620	1.570
High resolution limit [Å]	1.540	1.540
Rmerge	0.084	8.470
Rmeas	0.086	8.679
Rpim	0.017	1.877
Total number of observations	756986	32290
Number of reflections	30137	1529
<I/σ(I)>	14.3	0.2
Completeness [%]	100.0
Redundancy	25.1	21.1
CC(1/2)	0.998	0.425

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)