9QKX

De novo TIM barrel with Kemp eliminase activity - KempTIM4

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	2025-02-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 31 2 1
Unit cell lengths	59.800, 59.800, 120.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.590 - 2.300
R-factor	0.2569
Rwork	0.255
R-free	0.29840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.297
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]	47.590	2.530
High resolution limit [Å]	2.300	2.300
Rmerge	0.469	2.873
Number of reflections	11469	2772
<I/σ(I)>	8.24
Completeness [%]	98.7
Redundancy	19.5
CC(1/2)	0.995	0.404

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	4 M Sodium formate