4KJT
Structure of the L100F MUTANT OF DEHALOPEROXIDASE-HEMOGLOBIN A FROM AMPHITRITE ORNATA WITH OXYGEN
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-06-09 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.128, 67.782, 68.132 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.050 - 1.440 |
| R-factor | 0.1351 |
| Rwork | 0.133 |
| R-free | 0.18030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ewa |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.003 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.460 |
| High resolution limit [Å] | 1.440 | 3.910 | 1.440 |
| Rmerge | 0.064 | 0.044 | 0.357 |
| Number of reflections | 49939 | ||
| <I/σ(I)> | 15 | ||
| Completeness [%] | 98.3 | 98.8 | 68.9 |
| Redundancy | 6.9 | 6.3 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 28-32% PEG4K, .2M ammonium sulfate, .02M sodium cacodylate, pH 6.5, vapor diffusion, hanging drop, temperature 277K |
