3ICS
Crystal structure of partially reduced Bacillus anthracis CoADR-RHD
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X26C |
| Synchrotron site | NSLS |
| Beamline | X26C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9790 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.370, 110.470, 80.020 |
| Unit cell angles | 90.00, 101.87, 90.00 |
Refinement procedure
| Resolution | 39.160 - 1.940 |
| R-factor | 0.18544 |
| Rwork | 0.183 |
| R-free | 0.22809 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3icr |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.265 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | REFMAC (5.2.0019) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.160 | 1.990 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.087 | 0.372 |
| Number of reflections | 83942 | |
| <I/σ(I)> | 7.1 | 2.3 |
| Completeness [%] | 99.1 | 98.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 288 | 8-16% PEG 8000, 2% 2-methyl-2,4-pentanediol, 0.2M potassium acetate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K |
