6VG5

DengueV-2 Capsid ST148 inhibitor Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.07812
Spacegroup name	P 1 2 1
Unit cell lengths	40.400, 25.500, 68.500
Unit cell angles	90.00, 92.55, 90.00

Refinement procedure

Resolution	40.390 - 1.500
R-factor	0.1478
Rwork	0.145
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sfk
RMSD bond length	0.008
RMSD bond angle	1.629
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.094	0.041	0.829
Rmeas	0.103	0.046	0.910
Rpim	0.042	0.020	0.369
Total number of observations	129277
Number of reflections	21285	1187	815
<I/σ(I)>	8.7
Completeness [%]	93.4	97.4	75.9
Redundancy	6.1	5.8	5.8
CC(1/2)		0.996	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	291	3.0 M NaNO3, 100 mM HEPES pH 6.8, 5% glycerol