9PIC

Crystal structure of an engineered thermostable MHETase, MHT077

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	2024-02-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	47.840, 109.110, 92.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.590 - 1.160
R-factor	0.1502
Rwork	0.149
R-free	0.16550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.817
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.590	39.560	1.190
High resolution limit [Å]	1.160	5.190	1.160
Rmerge	0.068	0.041	1.541
Rmeas	0.071	0.043	1.689
Number of reflections	80496	1041	4443
<I/σ(I)>	16.39
Completeness [%]	96.0
Redundancy	10.8
CC(1/2)	0.999	0.999	0.606

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.075M KSCN, 0.075M Sodium Formate, 0.025M Sodium Citrate (pH 5.8), 0.025M Cacodylate (pH 6.5), 0.025M Hepes (pH 7.4), 0.025M Tris (pH 8.0), 25% PEG1500