9TZD

De novo TIM barrel with Kemp eliminase activity - KempTIM1 with bound transition state analogue

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	41.220, 67.270, 70.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.630 - 1.200
R-factor	0.1548
Rwork	0.154
R-free	0.17560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.190
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]	33.630	1.230
High resolution limit [Å]	1.200	1.200
Rmerge	0.068
Number of reflections	61955	4030
<I/σ(I)>	16.97
Completeness [%]	99.2
Redundancy	13
CC(1/2)	1.000	0.468

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	tri-Sodium acetate pH 4.5, 0.1M Bis-Tris pH 5.5, 25% w/v PEG3350