8D8M

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 grown in a calcium chloride crystallization solution.

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	2021-12-16
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	73.322, 133.189, 134.645
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.980 - 3.100
R-factor	0.2268
Rwork	0.224
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7u6k
RMSD bond length	0.014
RMSD bond angle	1.578
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]	37.980	3.211
High resolution limit [Å]	3.100	3.100
Rmerge	0.115	1.279
Rmeas	0.124	1.376
Rpim	0.047	0.504
Number of reflections	12285	1202
<I/σ(I)>	14.18	2.06
Completeness [%]	98.8	99.83
Redundancy	7	7.4
CC(1/2)	0.998	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	400 mM MgCl2, 24% PEG 400, and 80 mM Tris HCl