5JSR
New Mechanistic Insight from Substrate and Product Bound Structures of the Metal-dependent Dimethylsulfoniopropionate Lyase DddQ
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-11-20 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.979332 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.724, 88.170, 93.082 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.655 - 2.500 |
R-factor | 0.2128 |
Rwork | 0.211 |
R-free | 0.24740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4la2 |
RMSD bond length | 0.014 |
RMSD bond angle | 0.572 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.770 | 38.770 | 2.640 |
High resolution limit [Å] | 2.500 | 7.910 | 2.500 |
Rmerge | 0.037 | 0.301 | |
Rmeas | 0.113 | 0.046 | 0.349 |
Rpim | 0.042 | 0.019 | 0.128 |
Total number of observations | 103679 | 2997 | 15225 |
Number of reflections | 14485 | ||
<I/σ(I)> | 15.3 | 28.9 | 5.9 |
Completeness [%] | 99.9 | 98.4 | 100 |
Redundancy | 7.2 | 5.8 | 7.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M Bis-Tris propane pH 6.5, 0.2 M NaBr, 23% PEG 3350 |