3M8D
Crystal structure of spin-labeled BtuB V10R1 with bound calcium and cyanocobalamin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 90 |
| Detector technology | CCD |
| Collection date | 2009-11-30 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 82.051, 82.051, 224.457 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.040 - 2.440 |
| R-factor | 0.229 |
| Rwork | 0.226 |
| R-free | 0.27500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.037 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.540 |
| High resolution limit [Å] | 2.440 | 2.440 |
| Rmerge | 0.121 | 0.458 |
| Number of reflections | 32358 | |
| <I/σ(I)> | 11.1 | |
| Completeness [%] | 96.7 | 72.4 |
| Redundancy | 9.1 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 290 | 2.5% PEG3350, 150 mM calcium chloride, 20 mM Bis tris, 10 mM C8E4, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
