4DB7
Crystal structure of B. anthracis DHPS with compound 25
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-11-13 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 99.695, 99.695, 263.431 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 28.780 - 2.500 |
R-factor | 0.2333 |
Rwork | 0.232 |
R-free | 0.26960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tws |
RMSD bond length | 0.012 |
RMSD bond angle | 1.349 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.590 |
High resolution limit [Å] | 2.500 | 5.380 | 2.500 |
Rmerge | 0.057 | 0.043 | 0.166 |
Number of reflections | 23895 | ||
<I/σ(I)> | 17.4 | 28.456 | 8.947 |
Completeness [%] | 86.4 | 93.2 | 44.9 |
Redundancy | 9.4 | 8.9 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 291 | Lithium sulfate, Bis-Tris propane, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |