7QVH

The crystal structure of HotPETase, an evolved thermostable variant of IsPETase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	81.700, 74.855, 82.701
Unit cell angles	90.00, 118.57, 90.00

Refinement procedure

Resolution	72.630 - 2.240
Rwork	0.198
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
RMSD bond length	0.003
RMSD bond angle	0.539
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.630	2.320
High resolution limit [Å]	2.240	2.240
Rmerge	0.223
Rpim	0.091	0.495
Number of reflections	42290	4173
<I/σ(I)>	5.13	0.68
Completeness [%]	99.8	99.02
Redundancy	6.9	6.9
CC(1/2)	0.987	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.85 M sodium citrate tribasic dehydrate, 0.1 M Tris pH 8.0 and 0.1 M sodium chloride (LMB screen HT96 H7 Molecular Dimensions).