8BCR

DENV3 Methyltransferase in complexed with AT-9010 and SAH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98012
Spacegroup name	P 21 21 2
Unit cell lengths	61.260, 184.133, 52.149
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.380 - 1.900
R-factor	0.1969
Rwork	0.195
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ctk
RMSD bond length	0.012
RMSD bond angle	1.212
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.380	45.380	1.936
High resolution limit [Å]	1.900	5.165	1.904
Rmerge	0.089	0.057	0.438
Rmeas	0.093	0.059	0.458
Rpim		0.017	0.131
Number of reflections	45354	2558	2284
<I/σ(I)>	18.5	34.1	4.7
Completeness [%]	96.0	99.5	97.8
Redundancy	12.9	12.3	12
CC(1/2)	0.998	0.998	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	22.5 % PEG 8000, 100mM Tris, 20mM Tri-Sodium Citrate, 200mM NaCl