8ADX

Structure of the Reconstructed Ancestor of Phenolic Acid Decarboxylase AncPAD55

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-06
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967700
Spacegroup name	P 1 21 1
Unit cell lengths	57.737, 104.847, 81.495
Unit cell angles	90.00, 109.86, 90.00

Refinement procedure

Resolution	43.270 - 1.600
Rwork	0.188
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4alb
RMSD bond length	0.014
RMSD bond angle	1.798
Data reduction software	AutoProcess
Data scaling software	AutoProcess
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.270	43.270	1.620
High resolution limit [Å]	1.600	8.740	1.600
Rmerge	0.059	0.043	0.347
Rmeas	0.081	0.061	0.466
Rpim	0.055	0.043	0.309
Number of reflections	116814	404457	5022
<I/σ(I)>	10.6
Completeness [%]	96.6
Redundancy	3.5	2.7	3.5
CC(1/2)	0.992	0.986	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	Protein in 10mM MES, 150mM NaCl, pH6 INDEX Screen add1: Prot 9 mg/ml add2: Prot 6,75 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