7PRT
Crystal structure of human heparanase in complex with covalent inhibitor CB678
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 | 2020-02-09 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.979524 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 46.808, 71.622, 78.739 |
Unit cell angles | 90.00, 94.89, 90.00 |
Refinement procedure
Resolution | 52.951 - 1.700 |
Rwork | 0.192 |
R-free | 0.23590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5e98 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.593 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.000 | 1.730 |
High resolution limit [Å] | 1.700 | 1.700 |
Number of reflections | 56984 | 3015 |
<I/σ(I)> | 11 | |
Completeness [%] | 99.8 | |
Redundancy | 4.1 | |
CC(1/2) | 0.999 | 0.748 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M MES pH 5.5, 0.1 M MgCl2, 17% PEG 3350 |