8A85

Structure of the Reconstructed Ancestor of Phenolic Acid Decarboxylase AncPAD134

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	Excillum MetalJet D2+ 70 kV
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-03
Detector	Bruker PHOTON III
Wavelength(s)	1.34138
Spacegroup name	P 21 21 21
Unit cell lengths	97.321, 106.679, 114.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.949 - 2.670
Rwork	0.191
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uu3
RMSD bond length	0.014
RMSD bond angle	1.549
Data reduction software	PROTEUM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.950	35.950	2.800
High resolution limit [Å]	2.670	8.860	2.670
Rmerge	0.162	0.034	0.919
Rmeas	0.174	0.037	0.999
Rpim	0.063	0.013	0.388
Number of reflections	34625	1033	4549
<I/σ(I)>	12.9
Completeness [%]	99.9
Redundancy	14.1	12.6	12.3
CC(1/2)	0.997	1.000	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	5 mg/ml AncPAD134, Index screen, condition 76 (0.2 Lithium sulfate, 0.1 M HEPES pH 7.5, 25 % w/v PEG 3,350)