7VXY

Zika virus NS2B/NS3 protease bZipro(C143S) in complex with D-RKOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	59.574, 59.574, 213.809
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.708 - 1.901
R-factor	0.2057
Rwork	0.203
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lc0
RMSD bond length	0.005
RMSD bond angle	0.762
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.163	0.107	0.669
Rmeas	0.167	0.109	0.686
Rpim	0.035	0.023	0.144
Total number of observations	650874
Number of reflections	31082	1810	1473
<I/σ(I)>	4.3
Completeness [%]	98.5	100	95
Redundancy	20.9	21.4	19.7
CC(1/2)		0.998	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.2M ammonium sulfate, 30% polyethylene glycol monomethyl ether 2000, 0.1M sodium acetate trihydrate