6CUT

Engineered Holo TrpB from Pyrococcus furiosus, PfTrpB7E6 with (2S,3S)-isopropylserine bound as the external aldimine

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)	1.1950
Spacegroup name	P 21 21 21
Unit cell lengths	82.225, 107.434, 159.251
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.770
R-factor	0.1947
Rwork	0.193
R-free	0.22480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.028
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.073	3.040
Rmeas	0.079	3.291
Rpim	0.030	1.250
Number of reflections	137572	6747
<I/σ(I)>	12
Completeness [%]	99.9	99.9
Redundancy	6.7	6.7
CC(1/2)	0.998	0.452

Crystallization Conditions

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