9HL5

Crystal structure of halo-tolerant PETase from marine metagenome (HaloPETase1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	52.340, 70.530, 72.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.270 - 1.160
R-factor	0.1103
Rwork	0.110
R-free	0.12890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.059
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.1-5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.270	1.190
High resolution limit [Å]	1.160	1.160
Rmerge	0.061
Number of reflections	93276	6131
<I/σ(I)>	15.86	4.17
Completeness [%]	99.9	99.79
Redundancy	6.6
CC(1/2)	0.999	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M imidazole, 40 % (v/v) PEG400