6H80

Dengue-RdRp3-inhibitor complex co-crystallisation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	77
Detector technology	PIXEL
Collection date	2017-05-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	165.080, 181.250, 57.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.700 - 2.300
R-factor	0.1929
Rwork	0.191
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hhj
RMSD bond length	0.012
RMSD bond angle	1.201
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.700	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.032	0.482
Number of reflections	39134
<I/σ(I)>	15.6
Completeness [%]	98.9
Redundancy	2
CC(1/2)	0.990	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	0.1M Tris pH 8.0, 20% PEG 550 MME