3JQE
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (DX8)
Replaces: 3BMKExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-01-26 |
| Detector | RIGAKU |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.575, 89.421, 82.372 |
| Unit cell angles | 90.00, 115.56, 90.00 |
Refinement procedure
| Resolution | 34.320 - 2.000 |
| R-factor | 0.155 |
| Rwork | 0.152 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2c7v |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.431 |
| Data scaling software | SCALA (3.2.21) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 34.320 | 34.320 | 2.110 |
| High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
| Rmerge | 0.082 | 0.053 | 0.221 |
| Total number of observations | 9432 | 41756 | |
| Number of reflections | 62121 | ||
| <I/σ(I)> | 24.4 | 7.8 | 2.4 |
| Completeness [%] | 94.4 | 98.1 | 88.1 |
| Redundancy | 5 | 4.5 | 4.9 |
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 |
