6EQD

Crystal structure of a polyethylene terephthalate degrading hydrolase from Ideonella sakaiensis collected at long wavelength

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I23
Synchrotron site	Diamond
Beamline	I23
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-22
Detector	DECTRIS PILATUS 12M
Wavelength(s)	2.4551
Spacegroup name	C 2 2 21
Unit cell lengths	52.556, 234.311, 164.529
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.325 - 1.700
R-factor	0.1885
Rwork	0.188
R-free	0.20470
RMSD bond length	0.002
RMSD bond angle	0.528
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	SHELXD
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.300	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.052	0.952
Rmeas	0.058	1.082
Rpim	0.024	0.500
Number of reflections	95250	11917
<I/σ(I)>	18.8	1.6
Completeness [%]	85.3	74.1
Redundancy	9.7	8.5
CC(1/2)	0.999	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	290	0.1M MIB (Malonate, Imidazole, Borate) 25% PEG1500