9ZME

Structure of PTP1b complexed with difluoromethylphosphonate inhibitor Compound 2

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	88.254, 88.254, 103.843
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.240 - 1.730
R-factor	0.1856
Rwork	0.185
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.970
Refinement software	BUSTER (2.11.8 (10-JUL-2024))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.430	1.806
High resolution limit [Å]	1.724	1.724
Number of reflections	45000	2253
<I/σ(I)>	14.4
Completeness [%]	99.9
Redundancy	9.2
CC(1/2)	0.998	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	13-17% PEG8000, 0.3 M magnesium acetate, 0.1 M HEPES, pH 7.5-7.6