4CG2

Structural and functional studies on a thermostable polyethylene terephthalate degrading hydrolase from Thermobifida fusca

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	I 41
Unit cell lengths	116.591, 116.591, 35.581
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.503 - 1.437
R-factor	0.1406
Rwork	0.138
R-free	0.16610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jfr
RMSD bond length	0.008
RMSD bond angle	1.260
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.500	1.460
High resolution limit [Å]	1.440	1.440
Rmerge	0.070	1.500
Number of reflections	43954
<I/σ(I)>	29.2	2.2
Completeness [%]	99.7	95.7
Redundancy	16.3	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1