4O0A
Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-07-12 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.912, 53.582, 53.932 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.949 - 1.200 |
R-factor | 0.1641 |
Rwork | 0.164 |
R-free | 0.17630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ipc |
RMSD bond length | 0.012 |
RMSD bond angle | 1.674 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX (1.8_1069) |
Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.240 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.046 | 0.281 |
Number of reflections | 34994 | |
<I/σ(I)> | 6.13 | |
Completeness [%] | 99.6 | 100 |
Redundancy | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 294 | 100 MM MES, 200 MM CALCIUM ACETATE, 20% PEG 8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K |