3G52
Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chloroethyl benzene bound to the XE4 cavity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 295 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-07-18 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 93.020, 43.720, 83.140 |
| Unit cell angles | 90.00, 121.81, 90.00 |
Refinement procedure
| Resolution | 23.550 - 1.650 |
| R-factor | 0.187 |
| Rwork | 0.187 |
| R-free | 0.20700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sdh |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.000 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.710 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.055 | 0.300 |
| Number of reflections | 34036 | |
| <I/σ(I)> | 15.6 | 4 |
| Completeness [%] | 84.4 | 81.7 |
| Redundancy | 3.1 |
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 |
