6P3P
Crystal structure of Mcl-1 in complex with compound 65
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.075 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.229, 48.245, 40.707 |
| Unit cell angles | 90.00, 108.50, 90.00 |
Refinement procedure
| Resolution | 38.600 - 1.610 |
| R-factor | 0.19119 |
| Rwork | 0.190 |
| R-free | 0.21347 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mk8 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.385 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.670 |
| High resolution limit [Å] | 1.610 | 1.610 |
| Number of reflections | 17834 | 1118 |
| <I/σ(I)> | 18.9 | 2.2 |
| Completeness [%] | 99.0 | 99 |
| Redundancy | 3.5 | 3.2 |
| CC(1/2) | 0.991 | 0.734 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 100 mM Bicine pH 8.5, 35% PEG 1500 and 10% ethanol |
