8TIT

Isoreticular, interpenetrating co-crystal of Replication Initiator Protein REPE54 and symmetrical expanded duplex (31mer) containing the cognate REPE54 sequence and an additional G-C rich sequence with 2 sticky base overhangs and no terminal phosphates.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2021-10-02
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	74.935, 130.706, 136.176
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.820 - 2.840
R-factor	0.2086
Rwork	0.205
R-free	0.24020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.537
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	XSCALE (Jan 31, 2020)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.820	2.942
High resolution limit [Å]	2.840	2.840
Rmerge	0.064	1.183
Rmeas	0.069	1.271
Rpim	0.026	0.463
Number of reflections	16128	1587
<I/σ(I)>	23.33	1.82
Completeness [%]	99.5	99.87
Redundancy	7.3	7.5
CC(1/2)	0.999	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	450 mM MgCl2, 25% PEG 400, and 100 mM Tris HCl