5Y0V
Crystal Structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with berberine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-06-17 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97775 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 107.821, 107.821, 175.098 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.635 - 2.423 |
R-factor | 0.1799 |
Rwork | 0.179 |
R-free | 0.20260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nsm |
RMSD bond length | 0.003 |
RMSD bond angle | 0.584 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.460 |
High resolution limit [Å] | 2.420 | 6.560 | 2.420 |
Rmerge | 0.113 | 0.070 | 0.792 |
Rmeas | 0.118 | 0.074 | 0.833 |
Rpim | 0.034 | 0.022 | 0.253 |
Number of reflections | 41233 | 2260 | |
<I/σ(I)> | 7.3 | ||
Completeness [%] | 99.9 | 99.8 | 100 |
Redundancy | 12 | 11.3 | 10.5 |
CC(1/2) | 0.997 | 0.947 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 100mM HEPES, 200mM MgCl2, 30% PEG 400, pH 7.5 |