7HOZ

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014795-001

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	42.549, 42.549, 216.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.080 - 1.580
R-factor	0.25489
Rwork	0.252
R-free	0.31093
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.471
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]	216.280	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.094
Rmeas	0.096	10.502
Rpim	0.019	2.162
Total number of observations	730956	32203
Number of reflections	28658	1394
<I/σ(I)>	14.4	0.2
Completeness [%]	100.0
Redundancy	25.5	23.1
CC(1/2)	1.000	0.440

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)