8G68

Wildtype PTP1b in complex with DES5742

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 43 21 2
Unit cell lengths	87.990, 87.990, 162.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.340 - 1.820
R-factor	0.20579
Rwork	0.203
R-free	0.25441
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house structure of same protein
RMSD bond length	0.019
RMSD bond angle	1.864
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.340	1.860
High resolution limit [Å]	1.820	1.820
Rmerge	0.126	1.972
Rpim	0.038	0.615
Number of reflections	57775	3383
<I/σ(I)>	11.8	1.4
Completeness [%]	99.8	99.1
Redundancy	11.7	10.7
CC(1/2)	0.998	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.2	278	Reservoir solution: 50 mM MES (pH 6.2), 14% PEG6000, 50 mM MgCl2; Protein solution: 10.3 mg/ml PTP-1B 1-298 in 25 mM Hepes pH 7.2, 150 mM NaCl, 1 mM EDTA, 2 mM DTT