6F9H
Crystal structure of Barley Beta-Amylase complexed with 4-S-alpha-D-glucopyranosyl-(1,4-dideoxy-4-thio-nojirimycin)
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 | 2013-05-04 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 73.520, 99.110, 65.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.050 - 1.900 |
R-factor | 0.1674 |
Rwork | 0.165 |
R-free | 0.20790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xfr |
RMSD bond length | 0.011 |
RMSD bond angle | 1.372 |
Data reduction software | XDS |
Data scaling software | Aimless (0.1.29) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 59.050 | 59.050 | 1.950 |
High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
Rmerge | 0.078 | 0.023 | 1.058 |
Rmeas | 0.089 | 0.026 | 1.212 |
Rpim | 0.042 | 0.013 | 0.568 |
Number of reflections | 36512 | 435 | 2662 |
<I/σ(I)> | 12.1 | ||
Completeness [%] | 96.3 | 89.3 | 95.8 |
Redundancy | 4.3 | 4 | 4.3 |
CC(1/2) | 0.997 | 0.998 | 0.395 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 15% Polyacrylate and 100mM Tris pH 8 |