6U6F
The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-08-15 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 68.450, 68.450, 363.650 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.070 - 2.900 |
| R-factor | 0.24 |
| Rwork | 0.238 |
| R-free | 0.27900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pqk |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.890 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 200.000 | 200.000 | 2.950 |
| High resolution limit [Å] | 2.900 | 7.870 | 2.900 |
| Rmerge | 0.120 | 0.055 | 0.706 |
| Rmeas | 0.124 | 0.056 | 0.727 |
| Rpim | 0.028 | 0.012 | 0.170 |
| Total number of observations | 220047 | ||
| Number of reflections | 12245 | 760 | 582 |
| <I/σ(I)> | 6.6 | ||
| Completeness [%] | 99.9 | 98.6 | 100 |
| Redundancy | 18 | 19.2 | 16.8 |
| CC(1/2) | 0.999 | 0.927 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG3350 20-22.5%, 0.1 M Bis-Tris 6.5, 0.28 M Ammonium acetate |
