7CVU

Crystal structure of Catechol o-methyl transferase (COMT) from Niastella koreensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2019-10-29
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	38.265, 97.076, 106.519
Unit cell angles	90.00, 93.38, 90.00

Refinement procedure

Resolution	30.040 - 1.750
R-factor	0.1762
Rwork	0.174
R-free	0.20990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n5d
RMSD bond length	0.011
RMSD bond angle	1.635
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.081	0.060	0.305
Rmeas	0.095	0.072	0.356
Rpim	0.049	0.038	0.179
Total number of observations	277843
Number of reflections	75585	3880	3681
<I/σ(I)>	12.1
Completeness [%]	96.7	97.1	96.4
Redundancy	3.7	3.6	3.8
CC(1/2)		0.989	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	16% PEG3350 and 8% Tacsimate pH 6.0