8FME

Crystal Structure of Kemp Eliminase HG3-shell 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	2022-03-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.115870
Spacegroup name	P 21 21 21
Unit cell lengths	50.018, 67.381, 72.606
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.300 - 1.440
R-factor	0.1549
Rwork	0.154
R-free	0.16590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k4v
RMSD bond length	0.008
RMSD bond angle	0.927
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]	36.300	1.470
High resolution limit [Å]	1.440	1.440
Rmerge	0.070	1.017
Rmeas	0.077	1.178
Rpim	0.040	0.571
Number of reflections	42653	1544
<I/σ(I)>	15.3	1.2
Completeness [%]	94.4	65.7
Redundancy	6.19
CC(1/2)	0.990	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	0.5% v/v Jeffamine ED-2001, 0.1 M HEPES, pH 7, 1.1 M sodium malonate