6QWI
Structure of beta-glucosidase A from Paenibacillus polymyxa complexed with multivalent inhibitors.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-11-14 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.979260 |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 146.096, 146.096, 140.345 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.520 - 2.850 |
R-factor | 0.18315 |
Rwork | 0.181 |
R-free | 0.23128 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1e4i |
RMSD bond length | 0.006 |
RMSD bond angle | 1.381 |
Data reduction software | XDS |
Data scaling software | Aimless (7.0.057) |
Phasing software | MOLREP (7.0.057) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.700 | 3.000 |
High resolution limit [Å] | 2.850 | 2.850 |
Rmerge | 0.141 | 0.689 |
Rmeas | 0.151 | 0.737 |
Rpim | 0.052 | 0.252 |
Number of reflections | 27295 | 4060 |
<I/σ(I)> | 10.3 | 2.8 |
Completeness [%] | 76.4 | 79.1 |
Redundancy | 7.8 | 7.7 |
CC(1/2) | 0.985 | 0.804 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 13% (v/v) PEG 3350, 0.2M sodium nitrate, 3% 2-Methyl-2,4-pentanediol (MPD) and 0.1 M BisTris propane, pH 7.5 and 0.56 mM 6-Cyclohexylhexyl beta-D-maltoside. Cryoprotectant mother liquor supplemented with 25% glycerol. |