4IJH
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 | 37.871, 52.629, 54.518 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.865 - 1.498 |
R-factor | 0.1508 |
Rwork | 0.149 |
R-free | 0.18860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b29 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.595 |
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 | 1.580 |
High resolution limit [Å] | 1.498 | 1.498 |
Number of reflections | 18060 | |
<I/σ(I)> | 16.65 | 4.83 |
Completeness [%] | 99.7 | 96.99 |
Redundancy | 5.9 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | 100 mM MES, 200 mM calcium acetate, 15% PEG8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |