2H0V
Crystal structure of a putative quercetin 2,3-dioxygenase (yxag, bsu39980) from bacillus subtilis at 2.60 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-10-12 |
Detector | ADSC QUANTUM |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 97.416, 128.659, 133.889 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.780 - 2.600 |
R-factor | 0.169 |
Rwork | 0.167 |
R-free | 0.20400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1y3tA |
RMSD bond length | 0.015 |
RMSD bond angle | 1.470 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.778 | 29.780 | 2.670 |
High resolution limit [Å] | 2.600 | 11.630 | 2.600 |
Rmerge | 0.104 | 0.027 | 0.771 |
Total number of observations | 2811 | 18694 | |
Number of reflections | 52320 | 613 | 3831 |
<I/σ(I)> | 6.8 | 21 | 1 |
Completeness [%] | 99.8 | 92.5 | 100 |
Redundancy | 5.4 | 4.6 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP, NANODROP | 277 | 10.0% PEG-3350, 0.4M Ammonium Tartrate, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K |