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 |