4WOZ
Crystal Structures of CdNal from Clostridium difficile in complex with mannosamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL13B1 |
Synchrotron site | NSRRC |
Beamline | BL13B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-23 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.476, 121.604, 121.065 |
Unit cell angles | 90.00, 96.12, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.960 |
Rwork | 0.188 |
R-free | 0.23750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1f74 |
Data reduction software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.000 | 25.000 | 2.020 |
High resolution limit [Å] | 1.950 | 4.200 | 1.950 |
Rmerge | 0.062 | 0.030 | 0.515 |
Rmeas | 0.074 | 0.036 | 0.622 |
Rpim | 0.040 | 0.020 | 0.345 |
Total number of observations | 557843 | ||
Number of reflections | 169123 | ||
<I/σ(I)> | 8.3 | ||
Completeness [%] | 99.6 | 98.4 | 99 |
Redundancy | 3.3 | 3.3 | 3.2 |
CC(1/2) | 0.998 | 0.810 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.2 | 298 | NaAc, PEG 8000, ketonebutyric, |