2QFK
X-ray Crystal Structure Analysis of the Binding Site in the Ferric and Oxyferrous Forms of the Recombinant Heme Dehaloperoxidase Cloned from Amphitrite ornata
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2006-10-20 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.686, 67.572, 67.622 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.620 - 1.620 |
R-factor | 0.19389 |
Rwork | 0.191 |
R-free | 0.23947 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.254 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (refmac_5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.620 | 1.680 |
High resolution limit [Å] | 1.620 | 1.620 |
Rmerge | 0.044 | 0.295 |
Number of reflections | 36016 | |
<I/σ(I)> | 23.7 | |
Completeness [%] | 99.8 | 98.8 |
Redundancy | 5.7 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.9 | 277 | 26-32% PEG 4000,0.2M ammonium sulfate, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K |