8RD5

Crystal structure of Kemp Eliminase HG3.R5 with bound transition state analog 6-nitrobenzotriazole

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	2023-06-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	44.414, 50.069, 65.584
Unit cell angles	100.72, 102.70, 99.30

Refinement procedure

Resolution	43.202 - 1.500
Rwork	0.103
R-free	0.14230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.667
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.080	48.080	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.056	0.051	0.180
Rmeas	0.079	0.072	0.255
Rpim	0.056	0.051	0.180
Number of reflections	81699	513	3878
<I/σ(I)>	12.7
Completeness [%]	96.4
Redundancy	3.3	3.4	3.3
CC(1/2)	0.995	0.986	0.957

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293.15	100 mM Tris(OHAc), 1.3 M (NH4)2SO4