5XFY

Crystal structure of a novel PET hydrolase S131A mutant from Ideonella sakaiensis 201-F6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-27
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	114.185, 50.331, 40.979
Unit cell angles	90.00, 92.24, 90.00

Refinement procedure

Resolution	25.000 - 1.400
R-factor	0.1355
Rwork	0.134
R-free	0.15890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wfi
RMSD bond length	0.011
RMSD bond angle	1.501
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.450
High resolution limit [Å]	1.400	3.013	1.400
Rmerge	0.036	0.027	0.207
Rmeas	0.040	0.030	0.228
Rpim	0.016	0.013	0.094
Total number of observations	261939
Number of reflections	45597
<I/σ(I)>	24.9
Completeness [%]	99.7	97.2	100
Redundancy	5.7	5.6	5.8
CC(1/2)		0.999	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Ammonium Sulfate, NaCl, Bis-Tris