5V84
CECR2 in complex with Cpd6 (6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-04-01 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 101.184, 116.488, 132.930 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.810 - 2.700 |
| R-factor | 0.207 |
| Rwork | 0.206 |
| R-free | 0.22200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nxb |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.810 | 50.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 5.810 | 2.700 |
| Rmerge | 0.112 | 0.034 | 0.853 |
| Number of reflections | 21604 | ||
| <I/σ(I)> | 6.6 | ||
| Completeness [%] | 99.9 | 99.3 | 100 |
| Redundancy | 6.2 | 5.9 | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 277 | 1.5 M lithium sulfate, 0.1 M Tris-HCl pH 8.5 |
