9DEF

The designed serine hydrolase known as win

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-01
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.00002
Spacegroup name	P 21 2 21
Unit cell lengths	31.157, 46.019, 92.941
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.020 - 1.750
R-factor	0.2414
Rwork	0.238
R-free	0.26850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.849
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.020	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.084	1.274
Rpim	0.028	0.402
Number of reflections	14105	749
<I/σ(I)>	14	1.9
Completeness [%]	99.8	99.6
Redundancy	10.9	11.6
CC(1/2)	0.998	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Sodium acetate pH 4.6, 8% (w/v) PEG 4000