4PZV
Crystal structure of Francisella tularensis HPPK-DHPS in complex with bisubstrate analog HPPK inhibitor J1D
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-05-18 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.00000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.945, 74.434, 69.758 |
Unit cell angles | 90.00, 93.20, 90.00 |
Refinement procedure
Resolution | 28.106 - 1.704 |
R-factor | 0.2115 |
Rwork | 0.210 |
R-free | 0.25900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB entries 3UDE and 1TWS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.075 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.760 |
High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
Rmerge | 0.087 | 0.034 | 0.405 |
Number of reflections | 43013 | ||
<I/σ(I)> | 8.7 | 41.4 | 1.9 |
Completeness [%] | 90.0 | 99 | 72.1 |
Redundancy | 3.5 | 5.2 | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 292 | PEG monomethyl ether 2000, NaCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K |