8G6A

Wildtype PTP1b in complex with DES6016

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	88.350, 88.350, 162.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.950 - 1.620
R-factor	0.17997
Rwork	0.178
R-free	0.21686
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house structure of same protein
RMSD bond length	0.030
RMSD bond angle	2.590
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]	32.530	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.089	2.001
Rpim	0.026	0.629
Number of reflections	82423	4046
<I/σ(I)>	15.3	1
Completeness [%]	100.0	100
Redundancy	13	11
CC(1/2)	0.999	0.517

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