9TI1

Crystal structure of the zinc-containing Phosphotriesterase dPTE2-H55

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	P 21 21 21
Unit cell lengths	63.486, 69.979, 154.161
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.690 - 1.550
R-factor	0.178
Rwork	0.177
R-free	0.18720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.160
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]	19.690	19.690	1.720
High resolution limit [Å]	1.550	4.690	1.550
Rmerge	0.278	0.133	1.976
Rmeas	0.289	0.138	2.048
Rpim	0.077	0.037	0.535
Number of reflections	76985	3849	3849
<I/σ(I)>	6.9	16.3	1.4
Completeness [%]	93.8	99.9	44.5
Redundancy	13.8	13.6	14.3
CC(1/2)	0.994	0.992	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	277.15	18% (w/v) PEG8000, 100 mM Bicine (pH 8.3), 1 M LiCl