9PJB

Crystal structure of an engineered thermostable MHETase, MHT043-5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	47.380, 81.180, 79.920
Unit cell angles	90.00, 106.06, 90.00

Refinement procedure

Resolution	39.360 - 1.770
R-factor	0.1647
Rwork	0.162
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.254
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.360	39.360	1.820
High resolution limit [Å]	1.770	7.920	1.770
Rmerge	0.078	0.025	1.711
Rmeas	0.086	0.027	1.880
Number of reflections	56203	657	4091
<I/σ(I)>	13.34
Completeness [%]	99.0
Redundancy	6.1
CC(1/2)	0.998	0.999	0.543

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	0.1M aminoAcids, 0.1M Buffer system 1, and 30% Precipitant Mix 1