7RNP

Engineered tryptophan synthase b-subunit from Pyrococcus furiosus, PfTrpB2B9_H275E with 4-Cl-Trp non-covalently bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03317
Spacegroup name	P 21 21 21
Unit cell lengths	56.162, 81.198, 321.014
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.003 - 2.250
Rwork	0.227
R-free	0.26660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6am8
RMSD bond length	0.003
RMSD bond angle	1.202
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]	40.003	2.300
High resolution limit [Å]	2.250	2.250
Rpim	0.046	0.825
Number of reflections	69911	4372
<I/σ(I)>	8.8	1.1
Completeness [%]	98.8
Redundancy	13.4
CC(1/2)	0.998	0.703

Crystallization Conditions

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