8FOQ

Crystal Structure of Kemp Eliminase 1A53-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	2022-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.115870
Spacegroup name	P 31 2 1
Unit cell lengths	61.003, 61.003, 121.977
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.480 - 1.600
R-factor	0.1604
Rwork	0.159
R-free	0.18590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.179
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]	48.480	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.055	1.133
Rmeas	0.058
Rpim	0.019	0.803
Number of reflections	34679	1446
<I/σ(I)>	18.7	0.7
Completeness [%]	98.4	86
Redundancy	8.25
CC(1/2)	1.000	0.403

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293.15	10 mM MES, pH 6, 40% v/v PEG400, 5% w/v PEG3000