7SCD

Ternary complex of fixed-arm Trx-3ost5 (I299E) with 8mer-1 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	2020-07-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	55.840, 58.820, 153.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.500 - 2.900
R-factor	0.2104
Rwork	0.208
R-free	0.25240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bd9
RMSD bond length	0.006
RMSD bond angle	1.138
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.950
High resolution limit [Å]	2.900	2.900
Number of reflections	10461	464
<I/σ(I)>	5.92
Completeness [%]	90.1	81.3
Redundancy	3.2	3.1
CC(1/2)		0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2M ammonium tartrate, 20% (w/v) PEG3350