9M8I

Crystal structure of BHEF-bound PETase (S160A)

This is a non-PDB format compatible entry.

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	2024-01-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 31
Unit cell lengths	76.402, 76.402, 119.987
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.440 - 2.490
R-factor	0.1959
Rwork	0.193
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.542
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]	44.440	2.650
High resolution limit [Å]	2.490	2.490
Rmerge	0.127	0.284
Rmeas	0.151
Rpim	0.090	0.241
Number of reflections	27162	4299
<I/σ(I)>	9.21
Completeness [%]	99.5	97.2
Redundancy	5.14	5.1
CC(1/2)	0.990	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.1M sodium citrate (pH5.0), 0.2M sodium citrate, 24% PEG 3350