7K4Z

Crystal structure of Kemp Eliminase HG3.17 in complex with the transition state analog 6-nitrobenzotriazole

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	2017-04-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.8000
Spacegroup name	P 21 21 21
Unit cell lengths	49.360, 66.310, 71.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.840 - 1.080
R-factor	0.1574
Rwork	0.157
R-free	0.17180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bs0
RMSD bond length	0.007
RMSD bond angle	1.050
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]	35.840	1.035
High resolution limit [Å]	0.999	0.999
Number of reflections	127672	12643
<I/σ(I)>	5.94
Completeness [%]	97.2
Redundancy	6.3
CC(1/2)	0.997	0.067

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	100 mM sodium acetate, pH 4.6, and 2 M ammonium sulfate