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 |