6IWT

Crystal structure of methyltransferase COMT-S in P. praeruptorum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97911
Spacegroup name	C 1 2 1
Unit cell lengths	207.370, 70.390, 59.650
Unit cell angles	90.00, 97.87, 90.00

Refinement procedure

Resolution	66.589 - 2.530
R-factor	0.1923
Rwork	0.189
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kyz
RMSD bond length	0.008
RMSD bond angle	1.071
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11_2567)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.590	2.620
High resolution limit [Å]	2.530	2.530
Rmerge	0.048	0.586
Rpim	0.031	0.372
Number of reflections	27497	7085
<I/σ(I)>	14.9
Completeness [%]	96.2
Redundancy	3.3
CC(1/2)	0.997	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	0.1M MES monohydrate pH 6.0, 22% v/v PEG 400