3S5S
Crystal structure of putative mandelate racemase/muconate lactonizing enzyme (PSI/COM target 200551) from Sorangium cellulosum
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 | 2010-11-19 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9793 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 96.365, 96.365, 152.354 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.180 - 2.400 |
R-factor | 0.1962 |
Rwork | 0.193 |
R-free | 0.26250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ik4 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.720 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.440 |
High resolution limit [Å] | 2.400 | 6.510 | 2.400 |
Rmerge | 0.162 | 0.033 | |
Number of reflections | 28882 | ||
<I/σ(I)> | 5.2 | ||
Completeness [%] | 99.9 | 98.8 | 100 |
Redundancy | 10.5 | 9.7 | 10.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 298 | 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 0.5M Ammonium Sulfate, 1.0 M Lithium sulfate monohydrate, VAPOR DIFFUSION, SITTING DROP, temperature 298K |