3JQB
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one (DX6)
Replaces: 3BMHExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-05-20 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.87300 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.671, 90.433, 82.564 |
Unit cell angles | 90.00, 115.54, 90.00 |
Refinement procedure
Resolution | 45.220 - 2.400 |
R-factor | 0.195 |
Rwork | 0.192 |
R-free | 0.25200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c7v |
RMSD bond length | 0.007 |
RMSD bond angle | 1.004 |
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] | 45.220 | 45.220 | 2.530 |
High resolution limit [Å] | 2.400 | 7.590 | 2.400 |
Rmerge | 0.110 | 0.081 | 0.129 |
Total number of observations | 2890 | 14406 | |
Number of reflections | 38283 | ||
<I/σ(I)> | 9.4 | 4.9 | 4.2 |
Completeness [%] | 98.7 | 94.6 | 99.2 |
Redundancy | 2.6 | 2.4 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 2-3M Sodium acetate, 10-100mM Sodium citrate, pH 4.0-6.0, VAPOR DIFFUSION, temperature 293K |