5RGE

Crystal Structure of Kemp Eliminase HG3.17 with bound transition state analog, 277K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	277
Detector technology	PIXEL
Collection date	2018-06-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.1158
Spacegroup name	P 21 21 21
Unit cell lengths	51.280, 58.130, 92.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.460 - 1.770
Rwork	0.150
R-free	0.17940
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.460	38.460	1.800
High resolution limit [Å]	1.770	4.800	1.770
Rmeas	0.262	0.094	1.521
Rpim	0.101	0.038	0.606
Total number of observations	179086	8999	8187
Number of reflections	27504	1523	1341
<I/σ(I)>	5.5	14.7	1
Completeness [%]	99.5	100	99.6
Redundancy	6.5	5.9	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	277	1.8-2.4 M Ammonium Sulfate, 4mg/mL Protein Concentration, 100mM Sodium Acetate