5HT5
6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 273 |
| Detector technology | CCD |
| Collection date | 2015-01-14 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.976 |
| Spacegroup name | H 3 |
| Unit cell lengths | 85.461, 85.461, 77.675 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 26.320 - 1.900 |
| R-factor | 0.1984 |
| Rwork | 0.195 |
| R-free | 0.27561 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u72 |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.230 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.490 |
| High resolution limit [Å] | 1.460 | 1.460 |
| Rmerge | 0.174 | 0.136 |
| Number of reflections | 36629 | |
| <I/σ(I)> | 34.5 | 2.4 |
| Completeness [%] | 78.9 | 70.6 |
| Redundancy | 1.2 | 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 287 | 100 mM KPO4, pH 6.9, 60 % sat AmSO4,3% v/v ETOH |
