3JQ6
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 6,7-bis(1-methylethyl)pteridine-2,4-diamine (DX1)
Replaces: 3BMDExperimental 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 | 74.141, 89.468, 84.342 |
| Unit cell angles | 90.00, 115.48, 90.00 |
Refinement procedure
| Resolution | 30.660 - 1.800 |
| R-factor | 0.152 |
| Rwork | 0.150 |
| R-free | 0.19000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2c7v |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.305 |
| Data reduction software | MOSFLM (3.2.5) |
| 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] | 30.660 | 30.660 | 1.900 |
| High resolution limit [Å] | 1.800 | 5.690 | 1.800 |
| Rmerge | 0.080 | 0.044 | 0.364 |
| Total number of observations | 12998 | 57782 | |
| Number of reflections | 92014 | ||
| <I/σ(I)> | 13.5 | 10 | 1.9 |
| Completeness [%] | 99.9 | 98.4 | 100 |
| Redundancy | 4.3 | 4.4 | 4.3 |
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 |
