8CQI
Human heparanase in complex with inhibitor R3794
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-11 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.769, 71.519, 79.320 |
| Unit cell angles | 90.00, 95.27, 90.00 |
Refinement procedure
| Resolution | 46.610 - 2.100 |
| R-factor | 0.20141 |
| Rwork | 0.199 |
| R-free | 0.25256 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.484 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.610 | 2.160 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Number of reflections | 30450 | 2452 |
| <I/σ(I)> | 10.8 | |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 6.4 | |
| CC(1/2) | 0.990 | 0.420 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.1 M MES pH 5.5, 0.1M magnesium chloride, 18% PEG 3,350 |
