6TU6

Kemp Eliminase HG3.17 mutant Q50M, 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 6M
Wavelength(s)	0.8
Spacegroup name	P 1
Unit cell lengths	98.370, 108.690, 108.720
Unit cell angles	88.53, 90.16, 89.82

Refinement procedure

Resolution	49.180 - 1.050
R-factor	0.1958
Rwork	0.196
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bs0
RMSD bond length	0.007
RMSD bond angle	0.971
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.180	1.088
High resolution limit [Å]	1.050	1.050
Number of reflections	2004388	194912
<I/σ(I)>	8.41
Completeness [%]	95.3
Redundancy	1.05
CC(1/2)	0.998	0.639

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	293.15	1.1 M ammonium sulfate, 100 mM sodium acetate, pH 5.9, seeding