5HQZ
Fluorine substituted 5-methyl-6-(4'-trifluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-01-14 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.975 |
| Spacegroup name | H 3 |
| Unit cell lengths | 84.507, 84.507, 77.548 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.260 - 1.460 |
| R-factor | 0.19379 |
| Rwork | 0.192 |
| R-free | 0.22667 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u72 |
| RMSD bond length | 0.029 |
| RMSD bond angle | 2.739 |
| 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 | 0.159 | 0.117 |
| Number of reflections | 35687 | |
| <I/σ(I)> | 46.8 | 4.1 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 287 | 100 mMKPO4, 30% sat AmSO4, 3% ETOH |
