6SRW

Kemp Eliminase HG3.17 mutant Q50F, E47N, N300D Complexed with Transition State Analog 6-Nitrobenzotriazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-24
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.8
Spacegroup name	P 21 21 21
Unit cell lengths	75.970, 77.720, 97.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.440 - 1.450
Rwork	0.153
R-free	0.18510
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]	47.440	1.502
High resolution limit [Å]	1.450	1.450
Number of reflections	101716	9970
<I/σ(I)>	11.3
Completeness [%]	99.2
Redundancy	13.5
CC(1/2)	0.998	0.509

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