3JQC
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (JU2)
Replaces: 3BMIExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM16 |
| Synchrotron site | ESRF |
| Beamline | BM16 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-09-20 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.97897 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 73.862, 89.114, 84.246 |
| Unit cell angles | 90.00, 116.08, 90.00 |
Refinement procedure
| Resolution | 27.650 - 1.800 |
| R-factor | 0.17 |
| Rwork | 0.168 |
| R-free | 0.20400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2c7v |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.424 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.17) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 27.650 | 27.650 | 1.900 |
| High resolution limit [Å] | 1.800 | 5.690 | 1.800 |
| Rmerge | 0.047 | 0.015 | 0.377 |
| Total number of observations | 8020 | 23557 | |
| Number of reflections | 84262 | ||
| <I/σ(I)> | 11.9 | 25.4 | 2 |
| Completeness [%] | 92.9 | 99 | 65.2 |
| Redundancy | 3 | 2.7 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5 | 293 | 2-3M Sodium acetate, 10-100mM Sodium citrate, pH 5.0, VAPOR DIFFUSION, temperature 293K |
