8KH3

Crystal Structure of Kemp Eliminase HG3.17 in complexed with 5-cyanobenzotriazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	50.968, 57.553, 91.516
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.720 - 2.000
R-factor	0.1495
Rwork	0.145
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.841
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.720	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.129	0.445
Number of reflections	18690	1343
<I/σ(I)>	12.2	5.6
Completeness [%]	99.3
Redundancy	6.4
CC(1/2)	0.994	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	293	1.1M ammonium sulfate, 100mM sodium acetate, pH 5.9