9U01

De novo TIM barrel with Kemp eliminase activity - KempTIM1 (apo)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	41.170, 66.690, 71.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.340 - 1.250
R-factor	0.1578
Rwork	0.157
R-free	0.17730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.089
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.350	1.280
High resolution limit [Å]	1.250	1.250
Number of reflections	54927	3588
<I/σ(I)>	14.09
Completeness [%]	100.0
Redundancy	12.6
CC(1/2)	1.000	0.573

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.2M Ammonium acetate, 0.1M Bis-Tris pH 5.5, 25% w/v PEG3350