7CVW

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	2020-03-16
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	42.689, 98.226, 101.773
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.550 - 1.540
R-factor	0.175
Rwork	0.174
R-free	0.19510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n5d
RMSD bond length	0.029
RMSD bond angle	2.663
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	1.570
High resolution limit [Å]	1.540	4.180	1.540
Rmerge	0.085	0.062	0.313
Rmeas	0.092	0.068	0.350
Rpim	0.035	0.026	0.153
Total number of observations	394759
Number of reflections	63757	3417	3118
<I/σ(I)>	12.3
Completeness [%]	99.5	98.2	99.1
Redundancy	6.2	6.7	4.7
CC(1/2)		0.995	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	20% PEG4000, 20% 2-Propanol and 0.1M Sodium citrate pH 5.6