3HUQ
Thieno[3,2-b]thiophene in complex with T4 lysozyme L99A/M102Q
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 296 |
| Detector technology | CCD |
| Collection date | 2008-01-27 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.11589 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 60.060, 60.060, 96.990 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 27.460 - 1.450 |
| R-factor | 0.171 |
| Rwork | 0.170 |
| R-free | 0.18900 |
| Structure solution method | REFMAC |
| Starting model (for MR) | 1lgu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.308 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.540 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.048 | 0.143 |
| Number of reflections | 36452 | 5891 |
| <I/σ(I)> | 53.13 | 24.5 |
| Completeness [%] | 99.7 | 98.7 |
| Redundancy | 28.71 | 26.62 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 2.2M sodium-potassium phosphate, 0.05M beta-mercaptoethanol, 0.05M 2-hydroxyethyldisulfide, pH 6.5, vapor diffusion, hanging drop, temperature 277K |
