8USL

Crystal Structure of Kemp Eliminase HG185 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 21 1
Unit cell lengths	51.106, 77.492, 93.846
Unit cell angles	90.00, 105.51, 90.00

Refinement procedure

Resolution	90.430 - 1.550
R-factor	0.1621
Rwork	0.161
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.848
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]	90.430	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.101	0.730
Rmeas	0.120
Rpim	0.065	0.470
Number of reflections	101929	5042
<I/σ(I)>	11.1	1.5
Completeness [%]	99.7	99.4
Redundancy	3.3	3.3
CC(1/2)	0.994	0.531

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	12.8 mg/mL protein, 100 mM sodium acetate, pH 4.6, 1.6 M ammonium sulfate