7V4R

The crystal structure of KFDV NS3H bound with Pi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978910
Spacegroup name	P 21 21 21
Unit cell lengths	43.537, 53.091, 189.843
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.460 - 2.100
R-factor	0.227
Rwork	0.224
R-free	0.25660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jno
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.460	2.230
High resolution limit [Å]	2.100	2.100
Rmeas	0.132	128.800
Number of reflections	26233	3860
<I/σ(I)>	22.48	2.48
Completeness [%]	98.5
Redundancy	23.5	19.4
CC(1/2)	0.999	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	800 mM K2HPO4, 800 mM Na3PO4, 100 mM HEPES pH 7.5