2HXM
Complex of UNG2 and a small Molecule synthetic Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X6A |
Synchrotron site | NSLS |
Beamline | X6A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-05-01 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.209, 69.030, 70.318 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.270 - 1.300 |
R-factor | 0.18342 |
Rwork | 0.182 |
R-free | 0.20641 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ak7 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.261 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.300 | 1.350 |
High resolution limit [Å] | 1.300 | 1.300 |
Rmerge | 0.057 | 0.491 |
Number of reflections | 51576 | |
<I/σ(I)> | 27.6 | 2.65 |
Completeness [%] | 98.0 | 92.4 |
Redundancy | 4.9 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 44.2 mg/ml protein sample, 16.8 mM inhibitor, 5% DMSO, 0.22 M potassium Thiocyanate, 20% w/v PEG 3350, 100mM Tris HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |