4UBU
Structure of a modified C93S variant of the 3-ketoacyl-CoA thiolase FadA5 from M. tuberculosis in complex with CoA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-10-24 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 127.610, 105.160, 147.660 |
Unit cell angles | 90.00, 107.33, 90.00 |
Refinement procedure
Resolution | 58.820 - 3.000 |
R-factor | 0.24952 |
Rwork | 0.247 |
R-free | 0.28728 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ubv |
RMSD bond length | 0.012 |
RMSD bond angle | 1.456 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.750 | 3.160 |
High resolution limit [Å] | 3.000 | 3.000 |
Rmerge | 0.171 | |
Number of reflections | 70941 | |
<I/σ(I)> | 4.6 | 1.3 |
Completeness [%] | 95.0 | 95 |
Redundancy | 2 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M Mes, 1.8 M (NH4)2SO4, 10% 1,4-dioxane |