4AGQ
Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5196
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.038, 71.242, 104.938 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.618 - 1.420 |
R-factor | 0.1778 |
Rwork | 0.177 |
R-free | 0.19230 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2j1x |
RMSD bond length | 0.006 |
RMSD bond angle | 1.100 |
Phasing software | PHENIX |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.600 | 1.500 |
High resolution limit [Å] | 1.420 | 1.420 |
Rmerge | 0.050 | 0.380 |
Number of reflections | 91185 | |
<I/σ(I)> | 17 | 3.8 |
Completeness [%] | 98.7 | 94.7 |
Redundancy | 5.2 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | SITTING-DROP VAPOR DIFFUSION AT 21 DEGREE C. PROTEIN SOLUTION: 6 MG/ML PROTEIN IN 25 MM SODIUM PHOSPHATE, PH 7.2, 150 MM KCL, 5 MM DTT. RESERVOIR BUFFER: 100 MM HEPES, PH 7.2, 19% (W/V) POLYETHYLENE GLYCOL 4000, 5 MM DTT. SOAKING BUFFER: 13 MM COMPOUND IN 100 MM HEPES, PH 7.2, 10 MM SODIUM PHOSPHATE, PH 7.2, 19% (W/V) POLYETHYLENE GLYCOL 4000, 20 % (V/V) GLYCEROL, 150 MM KCL. |