3N76
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with compound 5
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 0.97825 |
Spacegroup name | F 2 3 |
Unit cell lengths | 126.410, 126.410, 126.410 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.600 - 1.900 |
R-factor | 0.17753 |
Rwork | 0.175 |
R-free | 0.22147 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1h0r |
RMSD bond length | 0.024 |
RMSD bond angle | 2.104 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.600 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.133 | 0.805 |
Number of reflections | 13302 | |
<I/σ(I)> | 5.5 | 1 |
Completeness [%] | 99.8 | 98.5 |
Redundancy | 4.8 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | Hepes, pH7.5 peg 6000, VAPOR DIFFUSION, HANGING DROP, temperature 298K |