6EQG

Crystal structure of a polyethylene terephthalate degrading hydrolase from Ideonella sakaiensis in spacegroup P21

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	P 1 21 1
Unit cell lengths	69.149, 46.381, 119.581
Unit cell angles	90.00, 93.19, 90.00

Refinement procedure

Resolution	46.456 - 1.799
R-factor	0.153
Rwork	0.151
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eqd
RMSD bond length	0.003
RMSD bond angle	0.598
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]	46.460	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.102	0.537
Rmeas	0.121	0.639
Rpim	0.065	0.342
Number of reflections	68988	9836
<I/σ(I)>	8.7	2.3
Completeness [%]	97.7	95.9
Redundancy	3.4	3.4
CC(1/2)	0.995	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	0.2 M LiSO4, 0.1 M Bis-Tris, pH 5.5 25% PEG3350