8FMD

Crystal Structure of Kemp Eliminase KE70-core in unbound state

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	2021-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.115870
Spacegroup name	P 1 21 1
Unit cell lengths	62.915, 53.992, 81.455
Unit cell angles	90.00, 110.87, 90.00

Refinement procedure

Resolution	76.110 - 2.200
R-factor	0.1638
Rwork	0.162
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nr0
RMSD bond length	0.002
RMSD bond angle	0.520
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.110	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.065	0.146
Rmeas	0.071	0.162
Rpim	0.028	0.070
Number of reflections	26026	2178
<I/σ(I)>	19	9.2
Completeness [%]	99.4	97.4
Redundancy	6.39
CC(1/2)	0.998	0.981

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	0.1 M Tris, pH 8.5, 25% w/v PEG6000