3LB4
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 | 2008-11-01 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.783, 67.495, 67.836 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.000 - 1.560 |
R-factor | 0.197 |
Rwork | 0.195 |
R-free | 0.23600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qfk |
RMSD bond length | 0.011 |
RMSD bond angle | 1.384 |
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 | 1.600 |
High resolution limit [Å] | 1.560 | 1.560 |
Rmerge | 0.061 | 0.383 |
Number of reflections | 35486 | |
<I/σ(I)> | 10.88 | 3.91 |
Completeness [%] | 94.0 | 95.3 |
Redundancy | 3.1 | 3.3 |
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 |