8TK2
HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) complexed with 2-((2,4-difluorobenzyl)amino)-2-oxoacetic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-02-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97946 |
Spacegroup name | P 1 |
Unit cell lengths | 35.536, 44.328, 59.863 |
Unit cell angles | 78.07, 89.99, 81.69 |
Refinement procedure
Resolution | 38.690 - 1.700 |
R-factor | 0.1786 |
Rwork | 0.176 |
R-free | 0.22265 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.430 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0411) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.690 | 1.730 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.049 | 0.229 |
Number of reflections | 34755 | 1610 |
<I/σ(I)> | 8.8 | 2.7 |
Completeness [%] | 89.4 | 80.9 |
Redundancy | 2 | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | Protein-compound mixture in 50 mM TRIS-Cl pH 8.5, 1 mM TCEP, 0.5 mM EDTA, 5% DMSO were mixed with the precipitant solution (100 mM Bis-Tris pH 6.5, 50 mM NH4F, 28% (w/v) PEGME-2000) and equilibrated against the precipitant solution. |