8B30

Structure of the Reconstructed Ancestor of Phenolic Acid Decarboxylase AncPAD31

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-27
Detector	Bruker PHOTON III
Wavelength(s)	1.34138
Spacegroup name	P 21 21 21
Unit cell lengths	43.069, 59.971, 105.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.980 - 2.700
Rwork	0.210
R-free	0.28410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uu3
RMSD bond length	0.014
RMSD bond angle	2.124
Data reduction software	PROTEUM
Data scaling software	PROTEUM
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.980	34.980	2.830
High resolution limit [Å]	2.700	8.960	2.700
Rmerge	0.135	0.040	0.867
Rmeas	0.157	0.048	1.011
Rpim	0.078	0.025	0.508
Number of reflections	7936	258	1019
<I/σ(I)>	5.6
Completeness [%]	99.9
Redundancy	6.7	5.4	6.8
CC(1/2)	0.995	0.999	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	5 mg/ml AncPAD31, Index screen 74, 0.2 M Lithium sulfate monohydrate, 0.1 M BIS-TRIS, 25% w/v Polyethylene glycol 3,350