9CYR

Crystal structure of D245G 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	89.579, 89.579, 106.234
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.790 - 1.650
R-factor	0.1674
Rwork	0.167
R-free	0.18580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.124
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]	38.790	1.709
High resolution limit [Å]	1.650	1.650
Rmerge	0.053	1.719
Rmeas	0.056	1.853
Rpim	0.018	0.680
Number of reflections	59663	5868
<I/σ(I)>	16.67	1.02
Completeness [%]	99.9	99.16
Redundancy	9.7	7.2
CC(1/2)	1.000	0.417

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