9KL9

crystal structure of a mutant Poly(Ethylene terephthalate) hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-13
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	43.713, 51.615, 56.679
Unit cell angles	103.23, 103.61, 96.66

Refinement procedure

Resolution	32.170 - 2.900
R-factor	0.1966
Rwork	0.195
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.620
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.170	3.190
High resolution limit [Å]	2.899	2.900
Number of reflections	10117	2511
<I/σ(I)>	6.19
Completeness [%]	97.2
Redundancy	3.5
CC(1/2)	0.805	0.336

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.5 M NaCl, 100 mM imidazole pH8.0