5T19
Structure of PTP1B complexed with N-(3'-(1,1-dioxido-4-oxo-1,2,5-thiadiazolidin-2-yl)-4'-methyl-[1,1'-biphenyl]-4-yl)acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | CMOS |
Collection date | 2016-04-07 |
Detector | RDI CMOS_8M |
Wavelength(s) | 1.00 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 88.261, 88.261, 103.755 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.130 - 2.100 |
R-factor | 0.1527 |
Rwork | 0.151 |
R-free | 0.19180 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2cm8 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.020 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.23) |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 61.540 | 61.540 | 2.160 |
High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
Rmerge | 0.076 | 0.027 | 0.556 |
Number of reflections | 52715 | ||
<I/σ(I)> | 24.7 | ||
Completeness [%] | 100.0 | 99.3 | 100 |
Redundancy | 10 | 9.4 | 6.8 |
CC(1/2) | 0.999 | 0.999 | 0.868 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 278 | 0.1 M MgCl2, 0.1M Bis-Tris pH 6.3-6.5, 23-27% PEG 3350 |