5ZY6

catechol methyltransferase spCOMT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-20
Detector	DECTRIS PILATUS3 X 1M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	71.265, 78.858, 102.781
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.813 - 2.099
R-factor	0.1879
Rwork	0.185
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pyj
RMSD bond length	0.008
RMSD bond angle	1.090
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.140
High resolution limit [Å]	2.099	2.100
Rmerge	0.055	0.253
Number of reflections	34385	1668
<I/σ(I)>	35	9
Completeness [%]	99.4	99.4
Redundancy	7.3	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	21% PEG4000, 0.1% MES pH5.6, (NH4)2SO4