6MF9
Crystal structure of CGD4-650 with compound BI2536
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97890 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.785, 89.869, 95.635 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.860 - 2.037 |
| R-factor | 0.1833 |
| Rwork | 0.182 |
| R-free | 0.22570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eqf |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.446 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | BALBES |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
| High resolution limit [Å] | 2.030 | 5.510 | 2.030 |
| Rmerge | 0.090 | 0.044 | 0.882 |
| Rmeas | 0.101 | 0.049 | 1.010 |
| Rpim | 0.045 | 0.022 | 0.485 |
| Total number of observations | 116351 | ||
| Number of reflections | 23656 | 1314 | 1174 |
| <I/σ(I)> | 6.9 | ||
| Completeness [%] | 99.7 | 99.1 | 99.9 |
| Redundancy | 4.9 | 4.5 | 4.9 |
| CC(1/2) | 0.998 | 0.528 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 25% PEG 8K, 0.1M Tris 8.5 and 2mM BI2536 |
