7DZU

Cyrstal structure of PETase K169A mutant from Rhizobacter gummiphilus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2020-12-17
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	51.139, 54.106, 110.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.070 - 2.400
R-factor	0.1865
Rwork	0.183
R-free	0.25260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dzt
RMSD bond length	0.008
RMSD bond angle	1.620
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.113	0.064	0.414
Rmeas	0.124	0.072	0.451
Rpim	0.051	0.031	0.176
Total number of observations	71359
Number of reflections	12259	693	593
<I/σ(I)>	11.6
Completeness [%]	98.1	97.3	98.3
Redundancy	5.8	5.1	6.3
CC(1/2)		0.995	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	298	NaCl, HEPES