9PIR

Crystal structure of an engineered thermostable MHETase, MHT077, E47A variant

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	2024-06-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	62.210, 63.780, 74.440
Unit cell angles	90.00, 113.55, 90.00

Refinement procedure

Resolution	37.070 - 1.460
R-factor	0.1684
Rwork	0.167
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.778
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]	37.070	37.070	1.500
High resolution limit [Å]	1.460	6.530	1.460
Rmerge	0.067	0.024	1.346
Rmeas	0.075	0.027	1.483
Number of reflections	89753	1063	6390
<I/σ(I)>	17.02
Completeness [%]	96.7
Redundancy	5.5
CC(1/2)	0.999	0.999	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	25% PEG 3350, 0.15M K2HPO4, 0.02M Citrate (pH 5.8), 0.01M MES (pH 6.54), 0.02M Hepes (pH 7.5), 0.02M ADA (pH 6.5), 0.02M Tris (pH 8.0)