3GA9
Crystal structure of Bacillus anthracis transpeptidase enzyme CapD, crystal form II
Experimental procedure
| Experimental method | SAD |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-12-19 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9794 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.704, 72.000, 128.853 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.740 - 2.300 |
| R-factor | 0.20002 |
| Rwork | 0.197 |
| R-free | 0.25227 |
| Structure solution method | SAD |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.503 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MLPHARE |
| Refinement software | REFMAC (5.5.0054) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.370 |
| High resolution limit [Å] | 2.280 | 2.280 |
| Rmerge | 0.121 | 0.753 |
| Number of reflections | 22962 | |
| <I/σ(I)> | 20.4 | 1.92 |
| Completeness [%] | 98.0 | 98.6 |
| Redundancy | 8.7 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 12.5% PEGS 3350, 0.1M LiSO4, 0.1M Na Hepes pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
