8USE

Crystal Structure of Kemp Eliminase HG649 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	2023-06-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	51.130, 77.466, 93.785
Unit cell angles	90.00, 105.39, 90.00

Refinement procedure

Resolution	90.420 - 1.550
R-factor	0.1484
Rwork	0.147
R-free	0.17270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.811
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]	90.420	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.110	0.770
Rmeas	0.131	0.928
Rpim	0.070	0.513
Number of reflections	101581	4971
<I/σ(I)>	7.9	1.4
Completeness [%]	99.4	98.6
Redundancy	3.3	3.1
CC(1/2)	0.991	0.505

Crystallization Conditions

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