21DL

Crystal structure of de novo designed esterase RPA1511-5221

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-12-06
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 65 2 2
Unit cell lengths	125.827, 125.827, 209.361
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.330 - 3.300
R-factor	0.2208
Rwork	0.218
R-free	0.26850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.510
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.330	3.560
High resolution limit [Å]	3.300	3.300
Rmeas		2.330
Number of reflections	15490	3096
<I/σ(I)>	8.7	2
Completeness [%]	99.9
Redundancy	31.1
CC(1/2)	0.994	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.0 M Succinc Acid pH 7.0, 0.1 M HEPES pH 7.0, 1% w/v PEG monomethyl ether 2000