6SS1

Kemp Eliminase HG3.17 mutant Q50A, E47N, N300D Complexed with Transition State Analog 6-Nitrobenzotriazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.7293
Spacegroup name	P 21 21 21
Unit cell lengths	75.760, 77.620, 97.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.108 - 1.100
Rwork	0.145
R-free	0.16900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bs0
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.110	1.139
High resolution limit [Å]	1.100	1.100
Number of reflections	232842	23075
<I/σ(I)>	18.14
Completeness [%]	99.9
Redundancy	18.14
CC(1/2)	1.000	0.468

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1.1 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE, PH 5.9, SEEDING