7BFU

Thermogutta terrifontis esterase 2 phosphonylated by sarin

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	2020-03-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	52.860, 67.710, 75.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.340 - 1.650
R-factor	0.18
Rwork	0.178
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bfn
RMSD bond length	0.007
RMSD bond angle	1.010
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]	43.340	1.709
High resolution limit [Å]	1.650	1.650
Number of reflections	32804	3175
<I/σ(I)>	17.4
Completeness [%]	98.1
Redundancy	11.4
CC(1/2)	0.999	0.641

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