5RGB

Crystal Structure of Kemp Eliminase HG3.3b with bound transition state analogue, 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	76.240, 79.920, 98.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.160 - 1.420
Rwork	0.136
R-free	0.16680
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]	48.160	48.180	1.440
High resolution limit [Å]	1.420	3.850	1.420
Rmeas	0.109	0.056	1.380
Rpim	0.043	0.022	0.540
Total number of observations	729351	36718	36300
Number of reflections	113916	6024	5630
<I/σ(I)>	8.9	25.9	1.1
Completeness [%]	99.8	99.6	99.8
Redundancy	6.4	6.1	6.4

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