3U17
Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzoyl)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 113 |
Detector technology | CCD |
Collection date | 2010-03-24 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.368, 144.232, 148.735 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.000 - 2.100 |
R-factor | 0.1901 |
Rwork | 0.189 |
R-free | 0.22050 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3o84 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.047 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC ((Diff. Fourier)) |
Refinement software | PHENIX ((phenix.refine: 1.5_2)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.070 | 0.278 |
Number of reflections | 74749 | |
<I/σ(I)> | 10.1 | |
Completeness [%] | 90.2 | 51.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 287 | 5-15% PEG 8000, 5% MPD, 250-600 MM CaCl2, 50 MM BTP , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 287K |