3HBP
The crystal structure of C185S mutant of recombinant sulfite oxidase with bound substrate, sulfite, at the active site
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 | 2008-02-17 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9795 |
Spacegroup name | I 41 |
Unit cell lengths | 86.284, 86.284, 152.339 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.620 - 2.400 |
R-factor | 0.18054 |
Rwork | 0.179 |
R-free | 0.20179 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | recombinant chicken liver sulfite oxidase 2A99 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.401 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.620 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Number of reflections | 21565 | |
<I/σ(I)> | 30.9 | 3.4 |
Completeness [%] | 99.4 | 95.4 |
Redundancy | 6.7 | 5.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 291 | 2% PEG 4000 (w/v), 10 % MPD (v/v), 100 mM Sodium acetate pH 5.0, and 0.5 mM Sodium Sulfite, VAPOR DIFFUSION, HANGING DROP, temperature 291K |