4CLX
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-08-01 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.111, 89.763, 84.166 |
Unit cell angles | 90.00, 115.69, 90.00 |
Refinement procedure
Resolution | 28.590 - 1.850 |
R-factor | 0.14569 |
Rwork | 0.144 |
R-free | 0.18129 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.014 |
RMSD bond angle | 1.714 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.970 | 1.950 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.080 | 0.460 |
Number of reflections | 84575 | |
<I/σ(I)> | 16.2 | 3.6 |
Completeness [%] | 99.8 | 100 |
Redundancy | 4.1 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | RESERVOIR CONTAINED 1.7-2.7 M SODIUM ACETATE, 20-50 MM SODIUM CITRATE PH 4.5-5.0 |