6KYC
Structure of the S207A 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 | 2018-10-24 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 120.969, 120.969, 120.969 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.513 - 2.604 |
| R-factor | 0.2165 |
| Rwork | 0.215 |
| R-free | 0.24150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5gyj |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.438 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.690 |
| High resolution limit [Å] | 2.600 | 5.590 | 2.600 |
| Rmerge | 0.052 | 0.026 | 0.715 |
| Rmeas | 0.056 | 0.028 | 0.793 |
| Rpim | 0.020 | 0.010 | 0.331 |
| Total number of observations | 64443 | ||
| Number of reflections | 9127 | 934 | 878 |
| <I/σ(I)> | 15.1 | ||
| Completeness [%] | 99.4 | 96.5 | 98.7 |
| Redundancy | 7.1 | 6.9 | 5.3 |
| CC(1/2) | 0.999 | 0.732 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 295.15 | 23% PEG3350, 0.1M Glycine, 0.1M citric acid(pH4.2) |
