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