9TI2

Crystal structure of the zinc-containing Phosphotriesterase dPTE2-H55(pi)MH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-09-05
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	C 1 2 1
Unit cell lengths	442.553, 57.931, 84.463
Unit cell angles	90.00, 100.88, 90.00

Refinement procedure

Resolution	19.900 - 1.690
R-factor	0.2045
Rwork	0.204
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.171
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.900	19.900	1.870
High resolution limit [Å]	1.690	5.510	1.690
Rmerge	0.152	0.064	1.235
Rmeas	0.164	0.069	1.330
Rpim	0.061	0.026	0.488
Number of reflections	139776	6989	6989
<I/σ(I)>	8.2	22.6	1.5
Completeness [%]	90.5	100	61.5
Redundancy	7.1	7.2
CC(1/2)	0.996	0.995	0.658

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277.15	15% (w/v) PEG8000, 100 mM Bicine (pH 8.0), 100 mM NaCl