8FOS

Crystal Structure of Kemp Eliminase HG3-shell 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	2022-04-29
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.115870
Spacegroup name	P 21 21 21
Unit cell lengths	48.908, 66.569, 72.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.040 - 1.560
R-factor	0.1585
Rwork	0.157
R-free	0.18170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.729
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]	72.520	1.590
High resolution limit [Å]	1.560	1.560
Rmerge	0.100	1.300
Rmeas	0.109	1.471
Rpim	0.043	0.950
Number of reflections	27999	485
<I/σ(I)>	12.9	2
Completeness [%]	81.6	29.7
Redundancy	6.19
CC(1/2)	0.997	0.363

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	1% w/v PEG2000 MME, 0.1 M HEPES, pH 7, 1 M sodium succinate