6SRZ

Kemp Eliminase HG3.17 mutant Q50H, 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	76.000, 78.020, 98.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.510 - 1.400
Rwork	0.157
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bs0
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.510	1.450
High resolution limit [Å]	1.400	1.400
Number of reflections	115115	11380
<I/σ(I)>	10.59
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	0.998	0.475

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