3G0G
Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinone inhibitor 3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 122.906, 122.921, 145.092 |
Unit cell angles | 90.00, 114.77, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.450 |
R-factor | 0.212 |
Rwork | 0.210 |
R-free | 0.26500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3g0b |
RMSD bond length | 0.009 |
RMSD bond angle | 1.244 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.510 |
High resolution limit [Å] | 2.450 | 6.040 | 2.450 |
Rmerge | 0.089 | 0.047 | 0.395 |
Number of reflections | 136864 | ||
<I/σ(I)> | 12.667 | ||
Completeness [%] | 95.6 | 99.8 | 78.3 |
Redundancy | 3.9 | 4.1 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.8 | 277 | 22.5% PEG MME 200, 0.1M Bicine pH 7.8, VAPOR DIFFUSION, temperature 277K |