5JUR
PB2 bound to an azaindole inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-07-19 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.979460 |
Spacegroup name | P 65 |
Unit cell lengths | 81.180, 81.180, 54.430 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.530 - 2.930 |
R-factor | 0.181 |
Rwork | 0.181 |
R-free | 0.19800 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4nce |
RMSD bond length | 0.010 |
RMSD bond angle | 1.190 |
Data scaling software | SCALA (3.3.15) |
Phasing software | BUSTER |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.551 | 32.551 | 2.950 |
High resolution limit [Å] | 2.801 | 8.860 | 2.802 |
Rmerge | 0.019 | 0.607 | |
Number of reflections | 5006 | ||
<I/σ(I)> | 18.1 | 25.5 | 1.3 |
Completeness [%] | 97.4 | 97.9 | 100 |
Redundancy | 4.9 | 4.6 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 293 | 1 uL protein solution (2.8 mg/mL protein, 50 mM Tris, pH 8, 200 mM sodium chloride, 2 mM dithiothreitol, 1 mM anthraquinone-2,6-disulfonic acid disodium salt, 7.5 mM GTP) + 0.4 uL well solution (1.5 M sodium formate, 100 mM sodium citrate, pH 4.7, 10 mM dithiothreitol) suspended over 1 mL of well solution, crystals transferred to a soaking solution (3.25 M sodium formate, 100 mM sodium citrate, pH 4.7) containing 1 mM inhibitor, incubated approximately 15 hours at room temperature, and then transferred to a cryo-preservative solution (soaking solution with 25% v/v glycerol) prior to freezing in liquid nitrogen |