7K4X

Crystal structure of Kemp Eliminase HG3.7 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	2018-01-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.8855
Spacegroup name	P 21 21 21
Unit cell lengths	75.170, 77.330, 97.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.110 - 1.600
R-factor	0.1965
Rwork	0.196
R-free	0.22750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bs0
RMSD bond length	0.004
RMSD bond angle	0.761
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]	41.110	1.657
High resolution limit [Å]	1.600	1.600
Number of reflections	75249	7438
<I/σ(I)>	5.93
Completeness [%]	100.0
Redundancy	2
CC(1/2)	0.997	0.428

Crystallization Conditions

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