4TMR
Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 99S: methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate .
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-11-22 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.813, 58.260, 234.960 |
| Unit cell angles | 90.00, 90.01, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.700 |
| R-factor | 0.217 |
| Rwork | 0.210 |
| R-free | 0.27800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4oyt |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.427 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.016 | 0.042 |
| Number of reflections | 34845 | |
| <I/σ(I)> | 62.9 | |
| Completeness [%] | 92.2 | 81.4 |
| Redundancy | 3.9 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 297 | PEG4000, 0.06-0.12 M NaCl, 0.1 M Tris-HCl pH 8.5 |
