3FGD
Drugscore FP: Thermoylsin in complex with fragment.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-08 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 92.600, 92.600, 128.673 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 1.330 |
| R-factor | 0.1478 |
| Rwork | 0.146 |
| R-free | 0.18930 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1tmn |
| RMSD bond length | 0.012 |
| RMSD bond angle | 0.027 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.350 |
| High resolution limit [Å] | 1.330 | 1.330 |
| Number of reflections | 72415 | |
| <I/σ(I)> | 26.28 | 2.32 |
| Completeness [%] | 96.4 | 87 |
| Redundancy | 5.3 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 288 | 50mM Tris/HCl, 50% DMSO, 1.9M CsCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 288K |
