9QDP

De novo designed enzyme for Morita-Baylis-Hillman reaction MBH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-05
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967697
Spacegroup name	C 1 2 1
Unit cell lengths	56.775, 51.881, 72.606
Unit cell angles	90.00, 112.27, 90.00

Refinement procedure

Resolution	36.750 - 1.170
R-factor	0.1355
Rwork	0.134
R-free	0.16400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.749
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.750	1.190
High resolution limit [Å]	1.170	1.170
Number of reflections	70627	2675
<I/σ(I)>	9.83
Completeness [%]	96.8	93.17
Redundancy	3.1
CC(1/2)	0.996	0.407

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	PEG3350, Ammonium acetate, Bis-Tris, Hepes