9ZMF

Structure of PTP1b complexed with difluoromethylphosphonate inhibitor Compound 10

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	2021-03-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	89.328, 89.328, 106.516
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.210 - 2.510
R-factor	0.2271
Rwork	0.226
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.920
Refinement software	BUSTER (2.11.8 (10-JUL-2024))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.387	2.320
High resolution limit [Å]	2.128	2.128
Number of reflections	18652	933
<I/σ(I)>	9.3
Completeness [%]	92.5
Redundancy	9.7
CC(1/2)	0.998	0.694

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