8FMC

Crystal Structure of Kemp Eliminase 1A53-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	2021-11-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.115870
Spacegroup name	P 31 2 1
Unit cell lengths	60.687, 60.687, 121.762
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.560 - 2.360
R-factor	0.1928
Rwork	0.191
R-free	0.23140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nw4
RMSD bond length	0.003
RMSD bond angle	0.527
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]	52.560	2.450
High resolution limit [Å]	2.360	2.360
Rmerge	0.129	0.522
Rmeas	0.137	0.551
Rpim	0.044	0.174
Number of reflections	11245	1152
<I/σ(I)>	11.9	4.4
Completeness [%]	100.0	100
Redundancy	9.47
CC(1/2)	0.990	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293.15	0.1 M MES, pH 6, 40% v/v PEG400, 5% w/v PEG3000