3LB1
Two-site competitive inhibition in dehaloperoxidase-hemoglobin
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 | 2007-10-29 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.5000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.838, 67.254, 69.128 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.000 - 1.760 |
| R-factor | 0.188 |
| Rwork | 0.186 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qfk |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.124 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.000 | 1.810 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.041 | 0.098 |
| Number of reflections | 24442 | |
| <I/σ(I)> | 37.94 | 13.15 |
| Completeness [%] | 94.2 | 87.8 |
| Redundancy | 3.5 | 3.4 |
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 |
