7SCE

Ternary complex of fixed-arm Trx-3ost5 (I299E) with 8mer-2 octasaccharide substrate and co-factor product PAP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	93
Detector technology	PIXEL
Collection date	2021-06-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	54.421, 58.997, 151.045
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.750
R-factor	0.1907
Rwork	0.188
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bd9
RMSD bond length	0.004
RMSD bond angle	0.760
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.750	2.750
Number of reflections	13239	642
<I/σ(I)>	7.46	1.54
Completeness [%]	99.1
Redundancy	4.9
CC(1/2)	0.992	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	295	85mM sodium acetate pH 4.6, 0.17M ammonium acetate, 25.5% (w/v) PEG4000, 15% (v/v) ethylene glycol