8USF

Crystal Structure of Kemp Eliminase HG649 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	2023-06-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	51.072, 77.465, 93.811
Unit cell angles	90.00, 105.28, 90.00

Refinement procedure

Resolution	90.500 - 1.450
R-factor	0.1383
Rwork	0.137
R-free	0.15670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.885
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]	90.500	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.092	0.837
Rmeas	0.110
Rpim	0.059	0.552
Number of reflections	124369	6172
<I/σ(I)>	8.7	1
Completeness [%]	99.7	99.7
Redundancy	3.2	3.1
CC(1/2)	0.996	0.452

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	12.5 mg/mL protein, 30% PEG4000, 0.3 M ammonium sulfate