9PID

Crystal structure of an engineered thermostable MHETase, MHT077, W148R 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	2024-04-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	47.570, 85.480, 116.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.430 - 1.240
R-factor	0.1792
Rwork	0.177
R-free	0.21520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.782
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.160	39.160	1.270
High resolution limit [Å]	1.240	5.550	1.240
Rmerge	0.093	0.077	1.775
Rmeas	0.097	0.081	1.862
Number of reflections	131248	1688	9237
<I/σ(I)>	11.62
Completeness [%]	96.9
Redundancy	10.5
CC(1/2)	0.997	0.995	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	289	0.1M Sodium Acetate (pH 4.5), 22% PEG Smear broad