9I85
Structure of Mcl-1 complex with small molecule inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-07-14 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 39.220, 39.220, 328.310 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 15.000 - 1.900 |
| Rwork | 0.194 |
| R-free | 0.23930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.810 |
| Data reduction software | XDS (Dec 6, 2010) |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.800 | 1.820 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.037 | 0.620 |
| Number of reflections | 15185 | 873 |
| <I/σ(I)> | 25.3 | 2.4 |
| Completeness [%] | 94.9 | 78.8 |
| Redundancy | 8.5 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 279 | 0.1 M tri sodium citrate / citric acid buffer pH 4.0, 25% Peg3350 |
