3JQF
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 1,3,5-triazine-2,4,6-triamine (AX2)
Replaces: 3BMMExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SRS BEAMLINE PX14.1 |
Synchrotron site | SRS |
Beamline | PX14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-09-17 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.48800 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.549, 90.241, 82.407 |
Unit cell angles | 90.00, 115.57, 90.00 |
Refinement procedure
Resolution | 23.380 - 1.600 |
R-factor | 0.147 |
Rwork | 0.145 |
R-free | 0.18600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c7v |
RMSD bond length | 0.017 |
RMSD bond angle | 1.601 |
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] | 23.380 | 23.380 | 1.690 |
High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
Rmerge | 0.034 | 0.023 | 0.347 |
Total number of observations | 9428 | 53045 | |
Number of reflections | 119467 | ||
<I/σ(I)> | 12.4 | 16.4 | 2.1 |
Completeness [%] | 92.5 | 96 | 88 |
Redundancy | 3 | 2.3 | 3.2 |
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 |