5V8D
Structure of Bacillus cereus PatB1 with sulfonyl adduct
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-08-21 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.08 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.467, 110.475, 99.156 |
| Unit cell angles | 90.00, 108.15, 90.00 |
Refinement procedure
| Resolution | 47.653 - 2.001 |
| R-factor | 0.2223 |
| Rwork | 0.221 |
| R-free | 0.27180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.117 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.137 | 0.780 |
| Number of reflections | 86279 | |
| <I/σ(I)> | 15.7 | 2.2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.8 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 1.8-1.9 M ammonium sulfate and 0.1 M BIS-TRIS pH 5.5 |
