3ILR
Structure of Heparinase I from Bacteroides thetaiotaomicron in complex with tetrasaccharide product
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Wavelength(s) | 0.97929 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 75.736, 109.604, 43.858 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.810 - 1.500 |
| R-factor | 0.177 |
| Rwork | 0.176 |
| R-free | 0.20900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.484 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.000 | 20.000 | 1.530 |
| High resolution limit [Å] | 1.500 | 3.690 | 1.500 |
| Rmerge | 0.060 | 0.026 | 0.373 |
| Number of reflections | 57519 | ||
| <I/σ(I)> | 10.1 | ||
| Completeness [%] | 96.8 | 99.9 | 75.7 |
| Redundancy | 6.7 | 6.9 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 22.5% PEG 3350, 0.1mM Tris-HCl, 0.8mM CaCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
