6QZ4

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	2018-10-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	90.212, 92.804, 159.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.239 - 1.800
R-factor	0.1836
Rwork	0.182
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qz1
RMSD bond length	0.003
RMSD bond angle	0.607
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]	46.240	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.067	0.550
Rmeas	0.073	0.598
Rpim	0.028	0.231
Number of reflections	122377	17402
<I/σ(I)>	14.7	2.9
Completeness [%]	98.2	96.8
Redundancy	6.7	6.6
CC(1/2)	0.999	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	290	ammonium acetate (pH 4.5), 22.5% PEG 10000