6SS3

Kemp Eliminase HG3.17 mutant Q50K, 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	76.080, 78.280, 98.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.680 - 1.150
R-factor	0.1391
Rwork	0.138
R-free	0.15810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bs0
RMSD bond length	0.013
RMSD bond angle	1.255
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.680	1.191
High resolution limit [Å]	1.150	1.150
Number of reflections	207219	20488
<I/σ(I)>	12.71
Completeness [%]	100.0
Redundancy	13.2
CC(1/2)	0.999	0.483

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