5HT4
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] | 287 |
Detector technology | CCD |
Collection date | 2015-01-14 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.975 |
Spacegroup name | H 3 |
Unit cell lengths | 85.680, 85.680, 77.026 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 34.180 - 1.600 |
R-factor | 0.24515 |
Rwork | 0.242 |
R-free | 0.30437 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1u72 |
RMSD bond length | 0.021 |
RMSD bond angle | 2.376 |
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 | 0.050 | 0.067 |
Number of reflections | 37327 | |
<I/σ(I)> | 35 | 0.9 |
Completeness [%] | 92.6 | 46.2 |
Redundancy | 2 | 1.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 283 | 100 mM KSO4, 60% sat AmSO4, 3%ETOH |