4IJL
Fragment-based Discovery of Protein-Protein Interaction Inhibitors of Replication Protein A
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 | 2012-10-07 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97857 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.551, 53.569, 54.259 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.121 - 1.700 |
R-factor | 0.1932 |
Rwork | 0.191 |
R-free | 0.23270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b29 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.688 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX (1.8.1_1168) |
Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | |
High resolution limit [Å] | 1.700 | 1.700 |
Number of reflections | 15051 | |
<I/σ(I)> | 28.04 | 3.29 |
Completeness [%] | 99.4 | 94.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | 100 mM MES, 200 calcium acetate, 15% PEG8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |