7K4R

Crystal structure of Kemp Eliminase HG3 K50Q

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	2019-09-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	48.258, 61.002, 81.632
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.850 - 1.570
R-factor	0.17
Rwork	0.168
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bs0
RMSD bond length	0.007
RMSD bond angle	0.789
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.850	1.626
High resolution limit [Å]	1.570	1.570
Number of reflections	34365	3369
<I/σ(I)>	7.82
Completeness [%]	100.0
Redundancy	7.1
CC(1/2)	0.995	0.322

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	2 M ammonium sulfate and 5% isopropanol