3IMC
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.6 Ang resolution in complex with fragment compound 5-methoxyindole, sulfate and glycerol
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 | 2006-09-26 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.973 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.234, 70.900, 81.852 |
Unit cell angles | 90.00, 99.22, 90.00 |
Refinement procedure
Resolution | 47.620 - 1.600 |
R-factor | 0.16968 |
Rwork | 0.168 |
R-free | 0.20369 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cov |
RMSD bond length | 0.010 |
RMSD bond angle | 1.263 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.100 | 1.640 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.074 | 0.320 |
Number of reflections | 70417 | |
<I/σ(I)> | 12.4 | |
Completeness [%] | 98.7 | 96.6 |
Redundancy | 3.5 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 11-14% w/v PEG3000, 100-150 mM lithium sulfate, 100 mM imidazole, pH 8.0, 2-4% v/v ethanol, 10% v/v glycerol and 20 mM magnesium chloride., VAPOR DIFFUSION, HANGING DROP, temperature 293K |