9H05

Crystal structure of Halide methyltransferase from Tulasnella calospora in complex with SAH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	P 43 21 2
Unit cell lengths	59.410, 59.410, 229.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.510 - 1.700
R-factor	0.2178
Rwork	0.216
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.014
Data reduction software	DIALS (3.18.0)
Data scaling software	DIALS (3.18.0)
Phasing software	PHASER (1.20.1_4487)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	229.420	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.126	6.436
Rmeas	0.129	6.558
Rpim	0.025	1.252
Number of reflections	46602	2250
<I/σ(I)>	10.5	0.1
Completeness [%]	100.0	100
Redundancy	26.1
CC(1/2)	0.996	0.366

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M sodium citrate, 1 M LiCl, 24.533-25 % w/v PEG 6K