7SH6

Crystal structure of a PET hydrolase mutant from Ideonella Sakaiensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03317
Spacegroup name	P 21 21 21
Unit cell lengths	50.942, 51.182, 84.047
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.710 - 1.440
R-factor	0.1583
Rwork	0.158
R-free	0.16780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ij6
RMSD bond length	0.006
RMSD bond angle	0.865
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.18rc3_3805)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.460
High resolution limit [Å]	1.440	3.910	1.440
Rmerge	0.074	0.066	0.195
Rmeas	0.080	0.073	0.228
Rpim	0.031	0.031	0.113
Total number of observations	267933
Number of reflections	40349	2191	1901
<I/σ(I)>	8.8
Completeness [%]	99.4	98.9	94.3
Redundancy	6.6	5.6	3.5
CC(1/2)		0.992	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.1M bis-TRIS pH 5.5, 2.0M Ammonium Sulfate