6EQE

High resolution crystal structure of a polyethylene terephthalate degrading hydrolase from Ideonella sakaiensis

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	2017-07-21
Detector	DECTRIS PILATUS 12M
Wavelength(s)	1.2398
Spacegroup name	P 21 21 21
Unit cell lengths	51.114, 51.388, 84.545
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.513 - 0.920
R-factor	0.1006
Rwork	0.100
R-free	0.11010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eqd
RMSD bond length	0.007
RMSD bond angle	1.104
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]	84.540	0.970
High resolution limit [Å]	0.920	0.920
Rmerge	0.045	0.510
Rmeas	0.048	0.254
Rpim	0.018	0.254
Number of reflections	154417	22309
<I/σ(I)>	17.4	2.2
Completeness [%]	99.9	99.8
Redundancy	6.5	4.6
CC(1/2)	1.000	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	290	0.2 M MgCl2, 0.1 M MES, pH 6.0 20% PEG 6000