7RNQ

Holo structure of engineered TrpB, 2B9-H275E, from Pyrococcus furiosus in the extended-open conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97618
Spacegroup name	P 21 21 21
Unit cell lengths	57.013, 82.683, 322.558
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.003 - 2.102
Rwork	0.214
R-free	0.24780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6am7
RMSD bond length	0.002
RMSD bond angle	1.165
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.000	2.140
High resolution limit [Å]	2.100	2.100
Rpim	0.065	0.684
Number of reflections	89740	54391
<I/σ(I)>	11.7	1.5
Completeness [%]	99.5	93.6
Redundancy	13.4	12.7
CC(1/2)	0.995	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.85	298	13-21% PEG3350, 0.1 M HEPES pH 7.85