3G46
Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chloroform bound to the XE4 cavity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2005-11-07 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 92.536, 43.487, 82.853 |
| Unit cell angles | 90.00, 122.25, 90.00 |
Refinement procedure
| Resolution | 46.300 - 0.910 |
| R-factor | 0.1288 |
| Rwork | 0.129 |
| R-free | 0.15550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sdh |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.022 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.300 | 1.010 |
| High resolution limit [Å] | 0.910 | 0.910 |
| Rmerge | 0.075 | 0.189 |
| Number of reflections | 160199 | |
| <I/σ(I)> | 20 | 4.7 |
| Completeness [%] | 77.9 | 59.3 |
| Redundancy | 4 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 7.5 | 296 | 1.5-2.5M PHOSPHATE BUFFER, PH 7.50, SMALL TUBES, TEMPERATURE 298K, Microbatch, temperature 296K |
