8EGY

Engineered holo tyrosine synthase (TmTyrS1) derived from T. maritima TrpB

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	2022-01-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	I 4
Unit cell lengths	164.606, 164.606, 83.139
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.800 - 2.050
R-factor	0.2171
Rwork	0.216
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dvz
RMSD bond length	0.002
RMSD bond angle	0.470
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]	39.150	2.080
High resolution limit [Å]	2.050	2.050
Rmerge	0.070	2.017
Rpim	0.020	0.580
Number of reflections	69702	4504
<I/σ(I)>	21
Completeness [%]	100.0
Redundancy	13.6
CC(1/2)	1.000	0.622

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), 0.1 M lithium sulfate