5NPC
Crystal Structure of D412N nucleophile mutant cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with unreacted alpha Cyclophellitol Cyclosulfate probe ME647
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-05-08 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97949 |
Spacegroup name | P 6 2 2 |
Unit cell lengths | 197.140, 197.140, 102.780 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 65.670 - 1.960 |
R-factor | 0.19081 |
Rwork | 0.189 |
R-free | 0.22676 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4b9y |
RMSD bond length | 0.012 |
RMSD bond angle | 1.570 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.670 | 2.010 |
High resolution limit [Å] | 1.960 | 1.960 |
Rmerge | 0.200 | 2.991 |
Rpim | 0.046 | 0.698 |
Number of reflections | 84174 | 6171 |
<I/σ(I)> | 11.4 | 1.2 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 20 | 19.2 |
CC(1/2) | 0.999 | 0.625 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 1.8 M AMMONIUM SULFATE, 0.1 M HEPES (PH 7.0), 2% PEG400 |