8D86

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 co-crystallized with a guest small molecule, netropsin.

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	74.150, 132.731, 134.261
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.320 - 3.120
R-factor	0.1974
Rwork	0.193
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7u6k
RMSD bond length	0.014
RMSD bond angle	1.572
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]	38.320	3.232
High resolution limit [Å]	3.120	3.120
Rmerge	0.134	1.180
Rmeas	0.145	1.269
Rpim	0.054	0.465
Number of reflections	12130	1194
<I/σ(I)>	11.38	1.84
Completeness [%]	99.2	99.17
Redundancy	7.1	7.4
CC(1/2)	0.998	0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	300 mM MgCl2, 25% PEG 400, and 100 mM Tris HCl