6CUZ

Engineered TrpB from Pyrococcus furiosus, PfTrpB7E6 with (2S,3R)-ethylserine bound as the amino-acrylate

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	2016-11-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.19499
Spacegroup name	P 21 21 21
Unit cell lengths	84.222, 109.297, 159.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.750
R-factor	0.2363
Rwork	0.235
R-free	0.26110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vm5
RMSD bond length	0.006
RMSD bond angle	1.115
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	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.085	1.115
Rmeas	0.100	1.277
Rpim	0.050	0.613
Number of reflections	148965	7282
<I/σ(I)>	8.2
Completeness [%]	100.0	100
Redundancy	4.1	4.1
CC(1/2)	0.981	0.753

Crystallization Conditions

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