9XUI

Crystal structure of the deep-sea halophilic PET hydrolase dsPETase06 C23A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 07A
Synchrotron site	NSRRC
Beamline	TPS 07A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-19
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9762
Spacegroup name	P 61
Unit cell lengths	77.315, 77.315, 116.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.740 - 1.380
R-factor	0.13241
Rwork	0.131
R-free	0.15102
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	2.080
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.430
High resolution limit [Å]	1.380	2.970	1.380
Rmerge	0.058	0.046	0.626
Rmeas	0.063	0.050	0.682
Rpim	0.025	0.019	0.267
Total number of observations	466235
Number of reflections	79329	8140	7647
<I/σ(I)>	11
Completeness [%]	98.3	99.8	95.4
Redundancy	5.9	6.6	6.1
CC(1/2)	0.996	0.998	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2M Magnesium chloride hexahydrate; 0.1M Sodium HEPES pH 7.5; 30% PEG 400