8EH1

Engineered tyrosine synthase (TmTyrS1) derived from T. maritima TrpB with Ser bound as the amino-acrylate intermediate and complexed with 4-hydroxyquinoline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	I 4
Unit cell lengths	164.862, 164.862, 84.057
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.860 - 2.000
R-factor	0.1893
Rwork	0.188
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dvz
RMSD bond length	0.006
RMSD bond angle	0.747
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.860	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.110	1.730
Rpim	0.030	0.480
Number of reflections	75913	61692
<I/σ(I)>	15.9
Completeness [%]	99.8
Redundancy	13.4
CC(1/2)	0.990	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	1.2 M sodium phosphate monobasic, 0.8 M potassium phosphate dibasic, 0.1 M N-cyclohexyl-3-aminopropanesulfonic acid (CAPS), 0.2 M lithium sulfate