5G4O
Crystal structure of the p53 cancer mutant Y220C in complex with a trifluorinated derivative of the small molecule stabilizer Phikan083
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.162, 71.448, 105.235 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.534 - 1.480 |
R-factor | 0.145 |
Rwork | 0.144 |
R-free | 0.17140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2j1x |
RMSD bond length | 0.005 |
RMSD bond angle | 0.802 |
Phasing software | PHENIX |
Refinement software | PHENIX ((DEV_2386: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.600 | 1.560 |
High resolution limit [Å] | 1.480 | 1.480 |
Rmerge | 0.050 | 0.490 |
Number of reflections | 82444 | |
<I/σ(I)> | 16.5 | 3.7 |
Completeness [%] | 99.9 | 100 |
Redundancy | 5.4 | 5.5 |
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: SATURATED SOLUTION OF 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. |