5THY

Crystal structure of SeMet-Substituted CurJ carbon methyltransferase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	48.350, 130.390, 62.830
Unit cell angles	90.00, 111.98, 90.00

Refinement procedure

Resolution	44.836 - 2.087
R-factor	0.171
Rwork	0.169
R-free	0.21550
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.598
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.840		2.140
High resolution limit [Å]	2.087	9.330	2.090
Rmerge	0.163	0.053	1.500
Number of reflections	84469
<I/σ(I)>	8.25	25.74	1.66
Completeness [%]	99.6	96.3	99.6
Redundancy	10.8
CC(1/2)	0.995	0.995	0.409

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.37 M NaCitrate, 1 mM GSH/GSSG, 5% Acetone