7K9Q
Co-crystal structure of alpha glucosidase with compound 4
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-04-08 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9793 |
Spacegroup name | P 32 |
Unit cell lengths | 102.876, 102.876, 241.696 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.490 - 2.300 |
R-factor | 0.1724 |
Rwork | 0.172 |
R-free | 0.19740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5f0e |
RMSD bond length | 0.004 |
RMSD bond angle | 0.747 |
Data reduction software | HKL-2000 (v717.1) |
Data scaling software | HKL-2000 (v717.1) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.490 | 2.386 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.131 | 1.105 |
Rmeas | 0.140 | 1.190 |
Rpim | 0.048 | 0.437 |
Number of reflections | 126356 | 12577 |
<I/σ(I)> | 11.3 | |
Completeness [%] | 99.9 | 99.31 |
Redundancy | 8.3 | |
CC(1/2) | 0.992 | 0.608 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 297 | 0.09M NPS, 0.1M Buffer system 1 pH7.0, 29%v/v P500MME_P20K (Morpheus screen, condition C1) |