8G65

Wildtype PTP1b in complex with DES4799

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	P 43 21 2
Unit cell lengths	89.440, 89.440, 165.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.320 - 1.450
R-factor	0.13709
Rwork	0.134
R-free	0.18836
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house structure of same protein
RMSD bond length	0.030
RMSD bond angle	2.375
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.880	1.490
High resolution limit [Å]	1.450	1.450
Rmerge	0.086	1.706
Rpim	0.027	0.703
Number of reflections	119149	8673
<I/σ(I)>	15.8	1.2
Completeness [%]	99.8	99.8
Redundancy	11.4	7.7
CC(1/2)	0.999	0.527

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