3OK5
Structure of the H55D mutant of dehaloperoxidase-hemoglobin A from Amphitriti ornata with 4-Bromophenol inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-03-14 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91339 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.055, 67.600, 68.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.000 - 1.720 |
| R-factor | 0.24384 |
| Rwork | 0.241 |
| R-free | 0.29738 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qfk |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.049 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.112 | 1.910 |
| High resolution limit [Å] | 1.720 | 1.720 |
| Rmerge | 0.139 | 0.555 |
| Number of reflections | 27608 | |
| <I/σ(I)> | 3.38 | 2.38 |
| Completeness [%] | 94.0 | 98.6 |
| Redundancy | 3.4 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 0.2M Ammonuim Sulfate, 34% w/v PEG 4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
