8FOR

Crystal Structure of Kemp Eliminase KE70-core with bound transition state analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.115870
Spacegroup name	P 21 21 21
Unit cell lengths	52.789, 155.642, 190.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.710 - 2.200
R-factor	0.2099
Rwork	0.208
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8fmd
RMSD bond length	0.002
RMSD bond angle	0.467
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.710	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.216	2.288
Rmeas	0.234
Rpim	0.089	0.925
Number of reflections	80798	4495
<I/σ(I)>	6.8	0.8
Completeness [%]	99.9	100
Redundancy	6.77
CC(1/2)	0.990	0.497

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	0.1 M HEPES, pH 8.5, 20% PEG4000