3LB3
Two-site competitive inhibition in dehaloperoxidase-hemoglobin
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 | 2008-04-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.201, 67.210, 68.724 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.000 - 1.850 |
| R-factor | 0.19 |
| Rwork | 0.187 |
| R-free | 0.24300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qfk |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.157 |
| 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 | 1.900 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.101 | 0.322 |
| Number of reflections | 21082 | |
| <I/σ(I)> | 7.95 | 3.35 |
| Completeness [%] | 94.2 | 92.9 |
| Redundancy | 3.4 | 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 |
