9CYQ
Crystal structure of Q78R mutant human PTP1B (PTPN1) at room temperature (298 K)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-1 |
Synchrotron site | SSRL |
Beamline | BL12-1 |
Temperature [K] | 298 |
Detector technology | PIXEL |
Collection date | 2024-02-19 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97946 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 89.566, 89.566, 106.360 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.860 - 2.300 |
R-factor | 0.1645 |
Rwork | 0.162 |
R-free | 0.20730 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.230 |
Data reduction software | DIALS (3.7.1) |
Data scaling software | Aimless (0.8.2) |
Phasing software | MOLREP (11.0) |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.860 | 2.386 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.276 | 3.299 |
Rmeas | 0.290 | 3.466 |
Rpim | 0.090 | 1.055 |
Number of reflections | 21897 | 2151 |
<I/σ(I)> | 5.37 | 0.37 |
Completeness [%] | 98.0 | 98.4 |
Redundancy | 10.2 | 10.7 |
CC(1/2) | 0.987 | 0.284 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13.5% PEG 8000, 2% ethanol |