7UD6

Designed Enzyme SH3-588 (Catechol O-methyltransferase catalytic domain and Src homology 3 binding domain fusion)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2021-04-12
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 61 2 2
Unit cell lengths	68.883, 68.883, 302.697
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	55.500 - 2.590
R-factor	0.2483
Rwork	0.247
R-free	0.27790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m27 4pyn
RMSD bond length	0.009
RMSD bond angle	1.459
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.654	2.602
High resolution limit [Å]	2.590	2.594
Rmerge	0.107	1.360
Rmeas	0.110	1.394
Rpim	0.021	0.297
Number of reflections	14097	140
<I/σ(I)>	26.3	2.3
Completeness [%]	99.6	100
Redundancy	27.5	21.2
CC(1/2)	0.999	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	297	0.7 M magnesium formate, 0.1 M bis-tris propone pH 7.0.