6GL8
Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-11-23 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97857 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.090, 46.900, 85.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.400 |
R-factor | 0.17904 |
Rwork | 0.178 |
R-free | 0.19439 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2w3l |
RMSD bond length | 0.015 |
RMSD bond angle | 1.820 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.17) |
Phasing software | MOLREP (11.5.02) |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.500 | 1.420 |
High resolution limit [Å] | 1.390 | 1.390 |
Rmerge | 0.034 | 0.540 |
Rmeas | 0.039 | 0.630 |
Rpim | 0.019 | 0.310 |
Number of reflections | 28969 | 1967 |
<I/σ(I)> | 19.5 | 2.2 |
Completeness [%] | 98.9 | 91.7 |
Redundancy | 4.2 | 3.7 |
CC(1/2) | 0.999 | 0.877 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.25 | 284 | 0.1 M sodium acetate buffer pH 5.25, 20% Jeffamine600, 10% PEG3350 |