7K4V

Crystal structure of Kemp Eliminase HG3.17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	49.190, 65.670, 71.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.390 - 1.300
R-factor	0.1592
Rwork	0.159
R-free	0.17560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bs0
RMSD bond length	0.016
RMSD bond angle	1.394
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.390	1.346
High resolution limit [Å]	1.300	1.300
Number of reflections	57517	5622
<I/σ(I)>	9.8
Completeness [%]	99.4
Redundancy	6.5
CC(1/2)	0.998	0.319

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	25% (w/v) PEG 4,000, 100 mM MES, pH 6.5, and 200 mM magnesium chloride