8AJP

Crystal structure of Halogen methyl transferase from Paraburkholderia xenovorans at 1.8 A in complex with SAH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	63.925, 90.814, 74.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.860 - 1.800
R-factor	0.1816
Rwork	0.181
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lcc
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	BALBES
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.860	42.860	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.167	0.094	1.141
Rmeas	0.174	0.099	1.189
Rpim	0.048	0.030	0.331
Total number of observations	273648	2174	15259
Number of reflections	20584	200	1202
<I/σ(I)>	11.1	26.5	2.5
Completeness [%]	100.0	99.4	100
Redundancy	13.3	10.9	12.7
CC(1/2)	0.998	0.999	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 6000, Tris-HCl pH 8, CaCl2, LDAO.