6KYD
Structure of the R217A mutant of Clostridium difficile sortase B
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 | 2017-12-06 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | I 2 3 |
Unit cell lengths | 120.895, 120.895, 120.895 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.495 - 3.100 |
R-factor | 0.2242 |
Rwork | 0.222 |
R-free | 0.25530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gyj |
RMSD bond length | 0.007 |
RMSD bond angle | 0.859 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 3.210 |
High resolution limit [Å] | 3.099 | 6.660 | 3.100 |
Rmerge | 0.067 | 0.018 | 0.353 |
Rmeas | 0.073 | 0.020 | 0.380 |
Rpim | 0.027 | 0.007 | 0.139 |
Number of reflections | 5156 | 575 | 526 |
<I/σ(I)> | 16.1 | ||
Completeness [%] | 94.1 | 98.1 | 100 |
Redundancy | 6.9 | 6.6 | 7.3 |
CC(1/2) | 1.000 | 0.923 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 3.8 | 295.15 | PEG3350, 0.1M glycine, 0.1M citric acid |