7YME

Crystal structure of a PET hydrolase M9 variant from Cryptosporangium aurantiacum

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	2022-06-17
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	41.019, 112.307, 112.538
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.780 - 1.500
R-factor	0.1776
Rwork	0.176
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ym9
RMSD bond length	0.012
RMSD bond angle	1.750
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.084	0.053	0.829
Rmeas	0.090	0.058	0.893
Rpim	0.034	0.023	0.330
Total number of observations	606538
Number of reflections	84276	4507	4149
<I/σ(I)>	7.4
Completeness [%]	100.0	99.1	100
Redundancy	7.2	6.5	7.2
CC(1/2)		0.996	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10% (w/v) PEG monomethyl ether 5000, 0.1 M HEPES pH7.0, 5% (v/v) Tascimate pH 7.0