8KDZ

DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-Adenosyl-L-homocysteine and Caffeic acid phenethyl ester

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-04
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.5418
Spacegroup name	P 2 21 21
Unit cell lengths	51.648, 60.722, 184.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.056 - 2.600
Rwork	0.231
R-free	0.27270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4r8r
RMSD bond length	0.007
RMSD bond angle	1.558
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.056	2.720
High resolution limit [Å]	2.600	2.600
Rmeas	0.188	0.421
Number of reflections	108535	18527
<I/σ(I)>	7.3
Completeness [%]	98.6	99.3
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	25% PEG 8000 100 mM Tris 200 mM NaCl 20 mM Trisodium citrate