7EC8

Polyethylene terephthalate hydrolyzing lipase PET2 mutant - F105R-E110K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AichiSR BEAMLINE BL2S1
Synchrotron site	AichiSR
Beamline	BL2S1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-10-14
Detector	ADSC QUANTUM 270
Wavelength(s)	1.12
Spacegroup name	P 21 21 21
Unit cell lengths	71.050, 72.490, 98.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.400 - 1.350
R-factor	0.1698
Rwork	0.168
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.121
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.400	1.430
High resolution limit [Å]	1.350	1.350
Rmerge	0.077	1.240
Number of reflections	111811	17635
<I/σ(I)>	23.9	2.3
Completeness [%]	99.5	97.9
Redundancy	13.9	13.6
CC(1/2)	1.000	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	1 M ammonium sulfate in 100 mM Tris-HCl pH 8.0