6QZ3

Structure of MHETase from Ideonella sakaiensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 2 21 21
Unit cell lengths	77.368, 89.016, 91.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.821 - 1.600
R-factor	0.1628
Rwork	0.162
R-free	0.17800
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.613
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.250	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.063	0.562
Rmeas	0.070	0.557
Rpim	0.020	0.165
Number of reflections	83917	12013
<I/σ(I)>	20.2
Completeness [%]	99.8	98.9
Redundancy	12.6	11
CC(1/2)	0.999	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	0.1 M sodium cacodylate (pH 6.5), 9% PEG 8000