8C66

Structure of the Reconstructed Ancestor of Phenolic Acid Decarboxylase AncPAD55

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	2021-11-02
Detector	Bruker PHOTON III
Wavelength(s)	1.34138
Spacegroup name	P 1 21 1
Unit cell lengths	57.999, 105.274, 81.317
Unit cell angles	90.00, 109.77, 90.00

Refinement procedure

Resolution	37.888 - 1.600
Rwork	0.230
R-free	0.27240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	2.138
Data reduction software	AutoProcess
Data scaling software	AutoProcess
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.890	37.890	1.630
High resolution limit [Å]	1.600	8.750	1.600
Rmerge	0.157	0.056	1.037
Rmeas	0.176	0.066	1.221
Rpim	0.078	0.034	0.628
Number of reflections	119233	119233	4355
<I/σ(I)>	9.4
Completeness [%]	98.3
Redundancy	9.7	6.6	5.3
CC(1/2)	0.993	0.990	0.592

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	Protein in 10 mM MES, 150 mM NaCl, pH 6 INDEX Screen add1: Prot 9 mg/ml add2: Prot 6,57 mg/ml add3: Prot 4,5 mg/ml all drops 1 microliter drop1: 0.5 add1 + 0.5 screen Chrystal: INDEX Screen Condition 5 0.1 M HEPES pH 7.5 & 2.0 Ammonium sulfate