5THZ

Crystal structure of 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	2016-04-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	46.124, 129.131, 63.076
Unit cell angles	90.00, 111.46, 90.00

Refinement procedure

Resolution	43.435 - 2.100
R-factor	0.1881
Rwork	0.185
R-free	0.25160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5thy
RMSD bond length	0.007
RMSD bond angle	0.919
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.442	43.442	2.210
High resolution limit [Å]	2.080	6.190	2.080
Rmerge	0.151	0.049	1.051
Number of reflections	39931
<I/σ(I)>	9.15	32.67	1.27
Completeness [%]	98.8	98.6	93.6
Redundancy	6.6
CC(1/2)	0.997	0.998	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.30 M NaCitrate, 2 mM GSH/GSSG, 5% Acetone