3JQG
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine (AX6)
Replaces: 3BMRExperimental 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 225 mm CCD |
Wavelength(s) | 0.87300 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.531, 89.845, 82.437 |
Unit cell angles | 90.00, 115.53, 90.00 |
Refinement procedure
Resolution | 53.200 - 1.900 |
R-factor | 0.214 |
Rwork | 0.211 |
R-free | 0.26700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c7v |
RMSD bond length | 0.014 |
RMSD bond angle | 1.531 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.200 | 2.010 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.092 | 0.290 |
Number of reflections | 74417 | |
<I/σ(I)> | 1.9 | |
Completeness [%] | 96.5 | |
Redundancy | 2.4 | 2.7 |
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 |