7VXX

Zika virus NS2B/NS3 protease bZipro(C143S) in complex with 4-amino benzamidine

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	2019-05-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 43 21 2
Unit cell lengths	59.149, 59.149, 214.127
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.850 - 1.900
R-factor	0.2052
Rwork	0.203
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lc0
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.850	19.850	1.940
High resolution limit [Å]	1.900	8.910	1.900
Rmerge	0.101	0.037	1.592
Rmeas	0.103	0.038	1.626
Rpim	0.021	0.008	0.326
Total number of observations	743617	7170	49779
Number of reflections	31118	354	2029
<I/σ(I)>	19.2	56.1	2.6
Completeness [%]	99.9	91.6	100
Redundancy	23.9	20.3	24.5
CC(1/2)	1.000	1.000	0.909

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