3JQ8
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine (DX3)
Replaces: 3BMFExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-12-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97550 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.097, 89.154, 84.187 |
Unit cell angles | 90.00, 115.49, 90.00 |
Refinement procedure
Resolution | 66.890 - 1.950 |
R-factor | 0.232 |
Rwork | 0.229 |
R-free | 0.28100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c7v |
RMSD bond length | 0.007 |
RMSD bond angle | 1.101 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.5) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 66.890 | 66.890 | 2.060 |
High resolution limit [Å] | 1.950 | 6.170 | 1.950 |
Rmerge | 0.066 | 0.035 | 0.220 |
Total number of observations | 9765 | 49418 | |
Number of reflections | 70867 | ||
<I/σ(I)> | 10.4 | 11.2 | 3.2 |
Completeness [%] | 98.5 | 99.6 | 97.6 |
Redundancy | 4.3 | 4.2 | 4.8 |
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 |