3MCV
Structure of PTR1 from Trypanosoma brucei in ternary complex with 2,4-diamino-5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]-pyrimidine and NADP+
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Wavelength(s) | 0.97857 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.502, 89.819, 82.260 |
| Unit cell angles | 90.00, 115.49, 90.00 |
Refinement procedure
| Resolution | 38.980 - 1.700 |
| R-factor | 0.137 |
| Rwork | 0.135 |
| R-free | 0.16700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.454 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.21) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.761 | 44.900 | 1.790 |
| High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
| Rmerge | 0.061 | 0.028 | 0.308 |
| Total number of observations | 19547 | 83549 | |
| Number of reflections | 105672 | ||
| <I/σ(I)> | 19.7 | 16.7 | 2.4 |
| Completeness [%] | 98.5 | 99.4 | 97.4 |
| Redundancy | 5.7 | 5.6 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 2.8 M sodium acetate, 50 mM sodium citrate, 1mM DTT, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
