8G69

Wildtype PTP1b in complex with DES5743

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	88.070, 88.070, 162.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.530 - 1.530
R-factor	0.17078
Rwork	0.169
R-free	0.19844
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house structure of same protein
RMSD bond length	0.024
RMSD bond angle	2.218
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]	77.530	1.570
High resolution limit [Å]	1.530	1.530
Rmerge	0.083	0.897
Rpim	0.026	0.454
Number of reflections	96712	6991
<I/σ(I)>	16.2	1.6
Completeness [%]	99.8	99.3
Redundancy	10.8	4.6
CC(1/2)	0.999	0.510

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