6H9R

Dengue-RdRp3-inhibitor complex soaking

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-04-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	164.691, 181.210, 57.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.789 - 2.400
R-factor	0.2003
Rwork	0.198
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hhj
RMSD bond length	0.012
RMSD bond angle	1.200
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.800	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.053	0.464
Number of reflections	34409
<I/σ(I)>	10.6
Completeness [%]	99.0	99.8
Redundancy	2
CC(1/2)	0.996	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	0.1M Tris pH 8.0, 22% PEG 550 MME