7I1K

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011172-001-002

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	2023-10-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.640, 42.640, 217.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.680 - 2.130
R-factor	0.22613
Rwork	0.223
R-free	0.28928
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.465
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]	42.640	2.190
High resolution limit [Å]	2.130	2.130
Rmerge	0.105	2.978
Rmeas	0.109	3.129
Rpim	0.028	0.873
Total number of observations	139289	7971
Number of reflections	11953	815
<I/σ(I)>	10.8	0.6
Completeness [%]	98.5
Redundancy	11.7	9.8
CC(1/2)	0.998	0.171

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)