3COY
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.05 Ang resolution- in complex with sulphonamide inhibitor 3
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 | 2007-02-11 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.490, 71.200, 81.850 |
Unit cell angles | 90.00, 99.80, 90.00 |
Refinement procedure
Resolution | 44.590 - 2.030 |
R-factor | 0.16904 |
Rwork | 0.166 |
R-free | 0.22106 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3cov |
RMSD bond length | 0.013 |
RMSD bond angle | 1.394 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CCP4 |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.500 | 2.100 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.070 | 0.466 |
Number of reflections | 34527 | |
<I/σ(I)> | 9.3 | |
Completeness [%] | 98.3 | 97.1 |
Redundancy | 4.6 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | final soak solution: 12% PEG3000, 0.1 M imidazole, 4% ethanol, 10% glycerol, 6 mM of inhibitor 3, 3% v/v DMSO, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |