7ROF

Engineered tryptophan synthase b-subunit from Pyrococcus furiosus, PfTrpB2B9-H275E with L-Trp non-covalently bound

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	2021-03-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.033167
Spacegroup name	P 21 21 21
Unit cell lengths	57.402, 82.658, 322.255
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.695 - 2.390
Rwork	0.227
R-free	0.27140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6am8
RMSD bond length	0.004
RMSD bond angle	1.215
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.450
High resolution limit [Å]	2.390	2.390
Rpim	0.058	1.548
Number of reflections	823988	62539
<I/σ(I)>	8.4	0.8
Completeness [%]	99.5	99.5
Redundancy	13.4	14.1
CC(1/2)	0.998	0.488

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