7K4U

Crystal structure of Kemp Eliminase HG3 K50Q 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	2019-09-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	48.089, 59.829, 80.468
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.390 - 1.300
R-factor	0.1861
Rwork	0.185
R-free	0.21130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bs0
RMSD bond length	0.006
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.390	1.346
High resolution limit [Å]	1.300	1.300
Number of reflections	57674	5663
<I/σ(I)>	8.33
Completeness [%]	99.6
Redundancy	6.9
CC(1/2)	0.995	0.222

Crystallization Conditions

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