3JQA
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-1,9-dihydro-6H-purine-6-thione (DX4)
Replaces: 3BMGExperimental 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 | 2006-05-21 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.87300 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.997, 90.834, 82.640 |
Unit cell angles | 90.00, 115.50, 90.00 |
Refinement procedure
Resolution | 57.640 - 1.900 |
R-factor | 0.149 |
Rwork | 0.147 |
R-free | 0.18900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c7v |
RMSD bond length | 0.012 |
RMSD bond angle | 1.342 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.17) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 57.640 | 57.640 | 2.000 |
High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
Rmerge | 0.057 | 0.028 | 0.320 |
Total number of observations | 7169 | 37751 | |
Number of reflections | 78741 | ||
<I/σ(I)> | 9.9 | 7 | 2.1 |
Completeness [%] | 99.9 | 98.3 | 99.9 |
Redundancy | 3 | 2.8 | 3.3 |
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 |