3G4Q
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 | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 295 |
Detector technology | IMAGE PLATE |
Collection date | 2004-05-14 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.54 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 93.180, 43.890, 83.490 |
Unit cell angles | 90.00, 121.93, 90.00 |
Refinement procedure
Resolution | 38.380 - 1.600 |
R-factor | 0.201 |
Rwork | 0.201 |
R-free | 0.21900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3sdh |
RMSD bond length | 0.006 |
RMSD bond angle | 1.100 |
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 | 1.650 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.067 | 0.215 |
Number of reflections | 34419 | |
<I/σ(I)> | 17.1 | 6.1 |
Completeness [%] | 90.5 | 85.8 |
Redundancy | 4.1 |
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 |