7UV6

Isoreticular, interpenetrating co-crystal of Replication Initiator Protein REPE54 and scaffold duplex (21mer) containing the cognate REPE54 sequence and an insert duplex (10mer) with guest TAMRA-labelled thymine and G-C rich sequence.

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	2021-10-01
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	74.085, 128.495, 137.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.930 - 2.720
R-factor	0.1985
Rwork	0.196
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7u6k
RMSD bond length	0.013
RMSD bond angle	1.478
Data reduction software	XDS (June 30, 2021)
Data scaling software	XSCALE (June 30, 2021)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.930	2.817
High resolution limit [Å]	2.720	2.720
Rmerge	0.066	1.130
Rmeas	0.071	1.216
Rpim	0.026	0.448
Number of reflections	17957	1779
<I/σ(I)>	20.25	1.77
Completeness [%]	99.3	99.72
Redundancy	7.3	7.4
CC(1/2)	0.999	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	300 mM MgCl2, 15% PEG 400, and 100 mM Tris HCl