3T4W
The crystal structure of mandelate racemase/muconate lactonizing enzyme from Sulfitobacter sp
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 | 2011-01-01 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.48 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 114.564, 170.176, 84.429 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.518 - 2.522 |
R-factor | 0.1865 |
Rwork | 0.184 |
R-free | 0.24020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3rcy |
RMSD bond length | 0.005 |
RMSD bond angle | 0.933 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.610 |
High resolution limit [Å] | 2.520 | 2.520 |
Rmerge | 0.119 | 0.269 |
Number of reflections | 56175 | |
<I/σ(I)> | 13.4 | 7.47 |
Completeness [%] | 99.6 | 99.9 |
Redundancy | 8.2 | 7.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 291 | 0.2 ammonium sulfate, 0.1 M Bis-Tris pH5.5, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 291K |