5RGD

Crystal Structure of Kemp Eliminase HG3.14 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	76.320, 79.810, 98.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.430 - 1.600
Rwork	0.133
R-free	0.15180
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]	60.430	60.470	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmeas	0.165	0.074	1.442
Rpim	0.046	0.021	0.391
Total number of observations	1044753	51273	53850
Number of reflections	80367	4322	3991
<I/σ(I)>	9.4	27.2	1.4
Completeness [%]	100.0	100	100
Redundancy	13	11.9	13.5

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