7BFR

Thermogutta terrifontis esterase 2 phosphorylated by paraoxon

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-12
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 21
Unit cell lengths	53.520, 67.640, 75.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.740 - 1.990
R-factor	0.1634
Rwork	0.161
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bfn
RMSD bond length	0.009
RMSD bond angle	1.054
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.740	2.061
High resolution limit [Å]	1.990	1.990
Number of reflections	19251	1664
<I/σ(I)>	27.16
Completeness [%]	98.6
Redundancy	12.9
CC(1/2)	0.999	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	50 mM HEPES pH 7.5, 25% PEG 3350