6EQH

Crystal structure of a polyethylene terephthalate degrading hydrolase from Ideonella sakaiensis in spacegroup C2221

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	52.702, 234.134, 165.123
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.676 - 1.580
R-factor	0.1699
Rwork	0.169
R-free	0.18410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eqd
RMSD bond length	0.007
RMSD bond angle	0.826
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.810	1.670
High resolution limit [Å]	1.580	1.580
Rmerge	0.049	0.742
Rmeas	0.053	0.807
Rpim	0.021	0.314
Number of reflections	139895	20255
<I/σ(I)>	18.2	2.5
Completeness [%]	99.9	99.9
Redundancy	6.6	6.5
CC(1/2)	0.999	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	1.6M MgSO4, 0.1 M MES, pH 6.5