4R4O
Crystal structure of RPA70N in complex with 5-(4-((4-(5-carboxyfuran-2-yl)benzyl)carbamothioyl)phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
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 | IMAGE PLATE |
Collection date | 2012-06-25 |
Detector | MAR scanner 300 mm plate |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 38.218, 53.328, 53.992 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.926 - 1.330 |
R-factor | 0.1558 |
Rwork | 0.154 |
R-free | 0.19460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ipc |
RMSD bond length | 0.009 |
RMSD bond angle | 1.332 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX (1.9_1692) |
Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.930 | 1.370 |
High resolution limit [Å] | 1.330 | 1.330 |
Number of reflections | 26255 | |
<I/σ(I)> | 14.73 | 2.65 |
Completeness [%] | 99.6 | 96.91 |
Redundancy | 5.9 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 294 | 100 mM MES, 200 mM Calcium Acetate, 20% PEG 8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K |