9M8H

Crystal structure of wild-type PETase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	51.203, 65.116, 69.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.460 - 1.300
R-factor	0.1169
Rwork	0.116
R-free	0.13980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.031
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.460	1.380
High resolution limit [Å]	1.300	1.300
Rmerge	0.087	0.229
Rmeas	0.091	0.251
Rpim	0.036	0.192
Number of reflections	54275	6405
<I/σ(I)>	17.07	4.7
Completeness [%]	94.4	69.8
Redundancy	10.96	5.58
CC(1/2)	0.997	0.956

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Bicine-NaOH (pH 8.8), 30% (v/v) PEG 6000