7CVV

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	2019-11-16
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	C 1 2 1
Unit cell lengths	166.185, 93.181, 43.335
Unit cell angles	90.00, 104.12, 90.00

Refinement procedure

Resolution	31.080 - 2.520
R-factor	0.1804
Rwork	0.178
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n5d
RMSD bond length	0.007
RMSD bond angle	1.541
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.126	0.090	0.316
Rmeas	0.138	0.097	0.359
Rpim	0.055	0.038	0.167
Total number of observations	113566
Number of reflections	21163	1089	1071
<I/σ(I)>	15.7
Completeness [%]	99.0	98.3	98.2
Redundancy	5.4	6.3	4.2
CC(1/2)		0.992	0.770

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