8BRA

Polyester Hydrolase Leipzig 7 (PHL7) bound to terephthalic acid (TPA) and Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU PhotonJet-R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-06
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.5406
Spacegroup name	P 1 21 1
Unit cell lengths	52.352, 56.069, 100.442
Unit cell angles	90.00, 94.01, 90.00

Refinement procedure

Resolution	21.460 - 1.700
R-factor	0.1309
Rwork	0.130
R-free	0.16050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7nei
RMSD bond length	0.008
RMSD bond angle	0.956
Data reduction software	CrysalisPro (171.41.112a)
Data scaling software	Aimless (0.7.7)
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.460	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.057	0.339
Rmeas	0.063	0.404
Rpim	0.027	0.217
Number of reflections	63959	6341
<I/σ(I)>	19.81	3.02
Completeness [%]	99.8	99.83
Redundancy	4.9	3.3
CC(1/2)	0.997	0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	50 mM Tris 100 mM KCl 30 % (v/v) PEG 400 10 mM MgCl2