5HSR
Fluorine substituted 5-methyl-6-(3',4'-difluoromethoxyphenythio)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] | 283 |
| Detector technology | CCD |
| Collection date | 2015-01-14 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.975 |
| Spacegroup name | H 3 |
| Unit cell lengths | 84.609, 84.609, 78.092 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 26.720 - 1.210 |
| R-factor | 0.19455 |
| Rwork | 0.193 |
| R-free | 0.21903 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u72 |
| RMSD bond length | 0.034 |
| RMSD bond angle | 2.755 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.230 |
| High resolution limit [Å] | 1.210 | 1.210 |
| Rmerge | 0.065 | 0.082 |
| Number of reflections | 62781 | |
| <I/σ(I)> | 46 | 3.3 |
| Completeness [%] | 99.1 | 95.3 |
| Redundancy | 2.3 | 2.3 |
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 |
