7K4Q

Crystal structure of Kemp Eliminase HG3 in complex with the transition state analog 6-nitrobenzotriazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-17
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	50.640, 58.970, 88.760
Unit cell angles	90.00, 104.94, 90.00

Refinement procedure

Resolution	48.590 - 1.280
R-factor	0.1685
Rwork	0.168
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bs0
RMSD bond length	0.005
RMSD bond angle	0.821
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]	48.590	1.323
High resolution limit [Å]	1.277	1.277
Number of reflections	126111	12643
<I/σ(I)>	10.07
Completeness [%]	96.3
Redundancy	6.4
CC(1/2)	0.999	0.919

Crystallization Conditions

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