4CG1

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 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	I 41
Unit cell lengths	116.675, 116.675, 35.729
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.251 - 1.400
R-factor	0.136
Rwork	0.136
R-free	0.15630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jfr
RMSD bond length	0.007
RMSD bond angle	1.209
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.000	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.100	0.640
Number of reflections	118918
<I/σ(I)>	13.1	1.5
Completeness [%]	99.0	87
Redundancy	4.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1