6LYH

Crystal structure of tea N9-methyltransferase CkTcS in complex with SAH and 1,3,7-trimethyluric acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-01-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	87.744, 86.812, 123.258
Unit cell angles	90.21, 90.04, 90.17

Refinement procedure

Resolution	43.872 - 3.150
R-factor	0.263952027126
Rwork	0.263
R-free	0.29805
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2efj
RMSD bond length	0.004
RMSD bond angle	0.830
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.200
High resolution limit [Å]	3.140	3.150
Rmerge		1.110
Number of reflections	62167	55414
<I/σ(I)>	9.7
Completeness [%]	96.4
Redundancy	2.5
CC(1/2)	0.995	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1 M HEPES (pH 7.5), 1 M Sodium Citrate