8VHH

Engineered holo tryptophan synthase (Tm9D8*) 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]	80
Detector technology	PIXEL
Collection date	2022-05-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	I 4
Unit cell lengths	165.698, 165.698, 83.061
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.990 - 2.150
R-factor	0.2153
Rwork	0.214
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6am7
RMSD bond length	0.002
RMSD bond angle	0.481
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]	45.990	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.174	2.190
Rpim	0.049	0.642
Number of reflections	61153	4440
<I/σ(I)>	13.2
Completeness [%]	99.9
Redundancy	6.9
CC(1/2)	0.998	0.596

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