6EQF

Crystal structure of a polyethylene terephthalate degrading hydrolase from Ideonella sakaiensis in spacegroup P212121

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 21 21 21
Unit cell lengths	51.349, 64.130, 68.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.732 - 1.700
R-factor	0.1505
Rwork	0.149
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eqd
RMSD bond length	0.007
RMSD bond angle	0.847
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.240	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.107	0.323
Rmeas	0.118	0.356
Rpim	0.049	0.147
Number of reflections	25470	3652
<I/σ(I)>	9.8	4.7
Completeness [%]	98.8	100
Redundancy	5.7	5.7
CC(1/2)	0.991	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	290	0.1 NH4Cl, 0.1 M MES, pH 6.0 20% PEG 6000