7K4S

Crystal structure of Kemp Eliminase HG3.7

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	2017-07-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9998
Spacegroup name	P 21 21 21
Unit cell lengths	50.470, 68.220, 73.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.550 - 2.000
R-factor	0.1913
Rwork	0.186
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bs0
RMSD bond length	0.002
RMSD bond angle	0.457
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_3965)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.550	1.864
High resolution limit [Å]	1.800	1.800
Number of reflections	24041	2351
<I/σ(I)>	3.52
Completeness [%]	97.8
Redundancy	5.4
CC(1/2)	0.959	0.014

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	100 mM Bis-Tris, pH 5.5, and 2 M ammonium sulfate