3ORD
Structural Evidence for Stabilization of Inhibitor Binding by a Protein Cavity in the Dehaloperoxidase-Hemoglobin from Amphitrite ornata
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-31 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.674, 67.805, 68.304 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.500 - 2.220 |
| R-factor | 0.21563 |
| Rwork | 0.212 |
| R-free | 0.28890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qfk |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.375 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.121 | 2.278 |
| High resolution limit [Å] | 2.220 | 2.220 |
| Rmerge | 0.132 | 0.571 |
| Number of reflections | 12423 | |
| <I/σ(I)> | 16.8 | 3.3 |
| Completeness [%] | 93.2 | 83.61 |
| Redundancy | 10.7 | 8.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.9 | 277 | 0.2 M ammonium sulfate, 32% PEG 4000, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
