6QGA

Crystal structure of Ideonella sakaiensis MHETase bound to the non-hydrolyzable ligand MHETA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-17
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	112.153, 183.646, 246.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.107 - 2.100
R-factor	0.1733
Rwork	0.173
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g21
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MoRDa
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.220
High resolution limit [Å]	2.100	2.100
Rmerge		1.054
Rmeas	0.212	1.180
Number of reflections	293388	44417
<I/σ(I)>	8.85	1.3
Completeness [%]	98.9	93.4
Redundancy	6.5	4.9
CC(1/2)	0.993	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES, pH 7.5, 30% (v/v) 2,4-MPD and 0.12 M ammonium sulfate