2AJL
X-ray Structure of Novel Biaryl-Based Dipeptidyl peptidase IV inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2003-11-17 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 65.279, 126.877, 110.828 |
| Unit cell angles | 90.00, 99.41, 90.00 |
Refinement procedure
| Resolution | 64.100 - 2.500 |
| Rwork | 0.226 |
| R-free | 0.30300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n1m |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.800 |
| Data reduction software | PROTEUM PLUS |
| Data scaling software | PROTEUM PLUS |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.100 | 2.630 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.374 | |
| Number of reflections | 55940 | |
| <I/σ(I)> | 5.88 | 1.6 |
| Completeness [%] | 88 | |
| Redundancy | 2.7 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | PEG 4000, Tris, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
