7LOU
Crystal structure of Clostridium difficile Toxin B (TcdB) glucosyltransferase in complex with UDP and isofagomine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-04-10 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 0.9793 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.087, 121.340, 206.417 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 104.610 - 1.820 |
R-factor | 0.2172 |
Rwork | 0.215 |
R-free | 0.25150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5uqm |
RMSD bond length | 0.007 |
RMSD bond angle | 1.412 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 121.340 | 1.850 |
High resolution limit [Å] | 1.820 | 1.820 |
Rmerge | 0.070 | 1.600 |
Number of reflections | 115828 | 5500 |
<I/σ(I)> | 13.8 | 1 |
Completeness [%] | 99.8 | 97.8 |
Redundancy | 7.3 | 6 |
CC(1/2) | 0.990 | 0.620 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | 200 mM Ammonium phosphate monobasic, 20% w/v Polyethylene glycol 3,350 |