8B0C
Crystal structure of human heparanase in complex with covalent inhibitor VB158
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-07-04 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.976, 71.441, 78.261 |
| Unit cell angles | 90.00, 95.45, 90.00 |
Refinement procedure
| Resolution | 52.710 - 2.100 |
| Rwork | 0.202 |
| R-free | 0.26210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5e8m |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.668 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.710 | 2.160 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Number of reflections | 29584 | 2411 |
| <I/σ(I)> | 8.3 | 0.8 |
| Completeness [%] | 100.0 | |
| Redundancy | 5.7 | |
| CC(1/2) | 0.998 | 0.592 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.1 M MES pH 5.5, 0.1 M MgCl2, 17% PEG3350 |
