8TIU

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 3' 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	74.186, 130.569, 135.266
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.530 - 3.900
R-factor	0.2004
Rwork	0.197
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.862
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	XSCALE (Jan 31, 2020)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.530	4.040
High resolution limit [Å]	3.900	3.900
Rmerge	0.063	0.224
Rmeas	0.068	0.244
Rpim	0.026	0.096
Number of reflections	6251	512
<I/σ(I)>	21.31	10.29
Completeness [%]	95.7	83.12
Redundancy	7.1	6.4
CC(1/2)	0.999	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	400 mM MgCl2, 30% PEG 400, and 100 mM Tris HCl