6CUV

Engineered Holo TrpB from Pyrococcus furiosus, PfTrpB7E6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.19499
Spacegroup name	P 21 21 21
Unit cell lengths	83.577, 108.567, 159.331
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.260
R-factor	0.2125
Rwork	0.210
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vm5
RMSD bond length	0.008
RMSD bond angle	1.214
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.310
High resolution limit [Å]	2.260	2.260
Rmerge	0.133
Rmeas	0.146
Rpim	0.058	0.719
Number of reflections	68611	4547
<I/σ(I)>	8.9
Completeness [%]	100.0	100
Redundancy	6.2	6.2
CC(1/2)	0.990	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.85	293	14% PEG3350