3PA8
Structure of the C. difficile TcdB cysteine protease domain in complex with a peptide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-12-03 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 128.310, 45.480, 87.230 |
| Unit cell angles | 90.00, 103.53, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.000 |
| R-factor | 0.18759 |
| Rwork | 0.185 |
| R-free | 0.23282 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ho6 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.304 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.116 | 0.534 |
| Number of reflections | 33449 | |
| <I/σ(I)> | 9.2 | 2.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.7 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.1M Tris HCl pH 8.0, 30% PEG2000 MME, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
