3T9I
Pim1 complexed with a novel 3,6-disubstituted indole at 2.6 Ang Resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 160 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 65 |
| Unit cell lengths | 96.215, 96.215, 80.245 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.662 - 2.600 |
| R-factor | 0.1653 |
| Rwork | 0.162 |
| R-free | 0.22690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.895 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | PHENIX ((phenix.refine: dev_243)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.117 | 0.690 |
| Number of reflections | 13150 | |
| <I/σ(I)> | 13.6 | 2.06 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 5.4 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | 298 | RESERVOIR SOLUTION - 0.7M (NH4)2HPO4, 0.3M NACL, 0.1M NACITRATE, PH 5.5, PROTEIN SOLUTION - 7.5MG/ML IN 20MM HEPES, 100MM NACL, 5MM DTT, PH 8, compound was soaked in, temperature 298.0K |
