6QZ2

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 1
Unit cell lengths	110.490, 135.630, 138.150
Unit cell angles	83.09, 67.91, 67.57

Refinement procedure

Resolution	57.619 - 1.900
R-factor	0.1864
Rwork	0.185
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qz1
RMSD bond length	0.003
RMSD bond angle	0.576
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]	95.300	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.057	0.254
Rmeas	0.081	0.359
Rpim	0.057	0.254
Number of reflections	506864	73069
<I/σ(I)>	7.1	2.6
Completeness [%]	93.7
Redundancy	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	0.1 M sodium citrate (pH 5.5), 1.0 M ammonium phosphate monobasic