8USI

Crystal Structure of Kemp Eliminase HG198 in unbound state, 280 K

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]	280
Detector technology	PIXEL
Collection date	2021-12-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	45.677, 58.715, 51.301
Unit cell angles	90.00, 95.36, 90.00

Refinement procedure

Resolution	51.080 - 1.900
R-factor	0.1604
Rwork	0.159
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.607
Data reduction software	xia2 (0.5.492)
Data scaling software	Aimless (Xia2 0.5.492)
Phasing software	PHASER (v1.13.2998)
Refinement software	PHENIX (v1.13.2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.720	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.264	0.768
Rpim	0.169	0.517
Number of reflections	21360	1030
<I/σ(I)>	6	1.7
Completeness [%]	99.9	99.6
Redundancy	3.4	3.1
CC(1/2)	0.955	0.493

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	6 mg/mL protein, 100 mM sodium acetate, pH 4.6, 1.8 M ammonium sulfate