7DZV

Cyrstal structure of PETase E186A 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	50.988, 54.627, 108.887
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.250 - 1.600
R-factor	0.1341
Rwork	0.133
R-free	0.15710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dzt
RMSD bond length	0.015
RMSD bond angle	2.006
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	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.096	0.057	0.365
Rmeas	0.100	0.060	0.379
Rpim	0.028	0.019	0.103
Total number of observations	505354
Number of reflections	40798	2235	1978
<I/σ(I)>	14.2
Completeness [%]	99.4	99.2	97.5
Redundancy	12.4	10.7	12.9
CC(1/2)		0.998	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	298	Sodium citrate tribasic, Tris, NaCl