6I3C

Crystal structure of Human soluble catechol O-methyltransferase in complex with 3,5-dinitrocatechol and S-adensoyl-L-methionine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9282
Spacegroup name	P 1 21 1
Unit cell lengths	43.694, 61.749, 46.071
Unit cell angles	90.00, 116.42, 90.00

Refinement procedure

Resolution	39.130 - 1.336
R-factor	0.1355
Rwork	0.134
R-free	0.17020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse
RMSD bond length	0.018
RMSD bond angle	1.270
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((dev_3304: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.130	1.384
High resolution limit [Å]	1.336	1.336
Rmerge	0.081	0.360
Rmeas	0.097	0.450
Rpim	0.053	0.270
Number of reflections	49463	4891
<I/σ(I)>	8.25	2.06
Completeness [%]	99.5	99.15
Redundancy	3.2	2.5
CC(1/2)	0.994	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	0.2M 1,6-Hexanediol; 0.2M 1-Butanol; 0.2M 1,2-Propanediol; 0.2M 2-Propanol; 0.2M 1,4-Butanediol; 0.2M 1,3-Propanediol), 0.1M Imidazole; MES monohydrate (acid) pH 6.5, 50% v/v pre-cipitant mix (25% v/v MPD; 25% PEG 1000; 25% PEG 3350) Morpheus condition D4