3DLP
4-Chlorobenzoyl-CoA Ligase/Synthetase, Mutant D402P, bound to 4CB
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE F2 |
Synchrotron site | CHESS |
Beamline | F2 |
Temperature [K] | 113 |
Detector technology | CCD |
Collection date | 2005-11-15 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | .97934 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 127.922, 127.922, 71.230 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 2.600 |
R-factor | 0.20837 |
Rwork | 0.206 |
R-free | 0.25216 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | IT5D |
RMSD bond length | 0.008 |
RMSD bond angle | 1.015 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.667 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.072 | 0.479 |
Number of reflections | 19751 | |
<I/σ(I)> | 22.4 | 2.6 |
Completeness [%] | 94.8 | 96.1 |
Redundancy | 8.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 277 | 16-24% pentaerythritol propoxylate 426 0.1 M HEPES 1mM ATP 1mM 4CB, pH 6.5, VAPOR DIFFUSION, temperature 277K |