9M0A

Structure of TqaM from Penicillium aethiopicum in complex with D-(+)-3-phenyllactic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-08
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1
Spacegroup name	C 2 2 21
Unit cell lengths	93.023, 139.258, 100.581
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.510 - 1.810
R-factor	0.1631
Rwork	0.162
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.006
RMSD bond angle	0.759
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.510	1.850
High resolution limit [Å]	1.810	1.810
Rmerge	0.065	0.795
Number of reflections	59718	3509
<I/σ(I)>	18.7	2.2
Completeness [%]	100.0
Redundancy	7.7
CC(1/2)	0.999	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M BIS-TRIS (pH 5.5), 1 M ammonium sulfate, 1 % (w/v) Polyethylene glycol 3,350