8CRU

PETase Ancestral Sequence Reconstruction 008

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 31 2 1
Unit cell lengths	86.013, 86.013, 88.924
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.044 - 1.300
Rwork	0.111
R-free	0.13310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
RMSD bond length	0.011
RMSD bond angle	1.669
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0350)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.460	44.460	1.320
High resolution limit [Å]	1.300	7.120	1.300
Rmerge	0.141	0.043	1.763
Rmeas	0.145	0.044	1.810
Rpim	0.032	0.010	0.404
Total number of observations	1900259	11428	84198
Number of reflections	93527	660	4383
<I/σ(I)>	11.7	48.5	1.4
Completeness [%]	99.8	99.7	95.6
Redundancy	20.3	17.3	19.2
CC(1/2)	0.999	0.999	0.747

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293	1.2 M Trisodium citrate