8G67
Wildtype PTP1b in complex with DES4884
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-08-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 89.570, 89.570, 164.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.210 - 1.530 |
R-factor | 0.15793 |
Rwork | 0.154 |
R-free | 0.22259 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | in-house structure of same protein |
RMSD bond length | 0.019 |
RMSD bond angle | 1.855 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.210 | 1.570 |
High resolution limit [Å] | 1.530 | 1.530 |
Rmerge | 0.079 | 1.945 |
Rpim | 0.024 | 0.694 |
Number of reflections | 100903 | 7384 |
<I/σ(I)> | 16.7 | 1.1 |
Completeness [%] | 99.6 | 99.9 |
Redundancy | 12 | 8.8 |
CC(1/2) | 0.999 | 0.550 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.2 | 278 | Reservoir solution: 50 mM MES (pH 6.2), 14% PEG6000, 50 mM MgCl2; Protein solution: 10.3 mg/ml PTP-1B 1-298 in 25 mM Hepes pH 7.2, 150 mM NaCl, 1 mM EDTA, 2 mM DTT |