3JQD
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (DX7)
Replaces: 3BMJExperimental 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 | 2005-05-20 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.87300 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.641, 90.731, 84.636 |
Unit cell angles | 90.00, 115.33, 90.00 |
Refinement procedure
Resolution | 38.400 - 1.600 |
R-factor | 0.181 |
Rwork | 0.179 |
R-free | 0.21600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c7v |
RMSD bond length | 0.007 |
RMSD bond angle | 1.154 |
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] | 38.980 | 38.980 | 1.690 |
High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
Rmerge | 0.089 | 0.053 | 0.332 |
Total number of observations | 10388 | 47843 | |
Number of reflections | 108123 | ||
<I/σ(I)> | 10.2 | 9.3 | 2.2 |
Completeness [%] | 81.7 | 71 | 84.9 |
Redundancy | 3.1 | 3.5 | 2.9 |
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 |