7ECB

Polyethylene terephthalate hydrolyzing lipase PET2 mutant - R47C-G89C-F105R-E110K-S156P-G180A-T297P

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	2021-02-02
Detector	ADSC QUANTUM 270
Wavelength(s)	1.12
Spacegroup name	P 21 21 2
Unit cell lengths	67.240, 86.720, 46.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.080 - 1.830
R-factor	0.152
Rwork	0.150
R-free	0.19250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ec8
RMSD bond length	0.016
RMSD bond angle	1.244
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]	38.080	1.940
High resolution limit [Å]	1.830	1.830
Rmerge	0.126	0.676
Number of reflections	24351	3841
<I/σ(I)>	13.1	3
Completeness [%]	99.8	99.13
Redundancy	7.1	7
CC(1/2)	0.997	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	297	10% PEG3350 in 100 mM Tris-HCl pH 7.5