9H06

Crystal structure of Halide methyltransferase from Tulasnella calospora in complex with sinefungin and mesitylene sulfonate

This is a non-PDB format compatible entry.

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	59.971, 59.971, 231.864
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.060 - 1.860
R-factor	0.2109
Rwork	0.209
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.064
Data reduction software	DIALS (3.18.0)
Data scaling software	DIALS (3.18.0)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	231.860	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.137	8.826
Rmeas	0.140	8.998
Rpim	0.027	1.735
Number of reflections	37480	1840
<I/σ(I)>	10.4	0.1
Completeness [%]	91.3
Redundancy	25.9
CC(1/2)	0.993	0.318

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