3IOC
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.50 Ang resolution in complex with 5'-deoxy-5'-(benzyldisulfanyl)-adenosine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-05-06 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.591, 71.485, 82.044 |
Unit cell angles | 90.00, 100.03, 90.00 |
Refinement procedure
Resolution | 39.780 - 2.500 |
R-factor | 0.1664 |
Rwork | 0.162 |
R-free | 0.26106 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cov |
RMSD bond length | 0.021 |
RMSD bond angle | 2.088 |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.650 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.094 | 0.457 |
Number of reflections | 19277 | |
<I/σ(I)> | 13.54 | 3.1 |
Completeness [%] | 99.3 | 97.9 |
Redundancy | 3.67 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 11-14% w/v PEG3000, 100 150 mM Li2SO4, 100 mM imidazole, pH 8.0, 2-4% v/v ethanol, 10% v/v glycerol and 20 mM MgCl2., VAPOR DIFFUSION, HANGING DROP, temperature 293K |