9DEG

The designed serine hydrolase known as win1

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	2024-01-05
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.00002
Spacegroup name	P 21 21 21
Unit cell lengths	35.811, 82.032, 101.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.270 - 2.110
R-factor	0.2008
Rwork	0.194
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.876
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]	43.270	2.170
High resolution limit [Å]	2.110	2.110
Rmerge	0.151	0.958
Rpim	0.050	0.314
Number of reflections	17989	1414
<I/σ(I)>	10.3	2.4
Completeness [%]	99.9	99.9
Redundancy	10.7	10.9
CC(1/2)	0.999	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	60% v/v Tacsimate pH 7.0