7BFO

Thermogutta terrifontis esterase 2 phosphonylated by VX

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 EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 21
Unit cell lengths	53.700, 67.840, 75.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.810 - 1.990
R-factor	0.1617
Rwork	0.160
R-free	0.19830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bfn
RMSD bond length	0.004
RMSD bond angle	0.730
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]	43.810	2.065
High resolution limit [Å]	1.990	1.994
Number of reflections	19423	1872
<I/σ(I)>	29.15
Completeness [%]	99.7
Redundancy	13
CC(1/2)	0.999	0.990

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