3SQS
Crystal Structure of a putative mandelate racemase/muconate lactonizing protein from Dinoroseobacter shibae DFL 12
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-30 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.05 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 137.304, 137.304, 115.216 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.130 - 1.900 |
R-factor | 0.187 |
Rwork | 0.187 |
R-free | 0.20800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oz3 |
RMSD bond length | 0.005 |
RMSD bond angle | 1.300 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.950 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.058 | 0.228 |
Number of reflections | 43723 | |
<I/σ(I)> | 20 | 4 |
Completeness [%] | 99.8 | 96.8 |
Redundancy | 26.6 | 17.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.2M Lithium Sulfate, 0.1 M Tris, 25% PEG 4K, 15% glycerol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |