8USJ

Crystal Structure of Kemp Eliminase HG198 with bound transition state analogue, 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
Unit cell lengths	46.651, 51.028, 86.296
Unit cell angles	83.58, 81.12, 87.01

Refinement procedure

Resolution	50.680 - 1.600
R-factor	0.1558
Rwork	0.154
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.724
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]	50.680	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.123	0.547
Rpim	0.123	0.547
Number of reflections	97130	4660
<I/σ(I)>	7.7	1.7
Completeness [%]	94.3
Redundancy	1.8
CC(1/2)	0.981	0.466

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	6.0 mg/mL protein, 100 mM sodium acetate, pH 4.6, 1.6 M ammonium sulfate