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 |