8G67

Wildtype PTP1b in complex with DES4884

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	89.570, 89.570, 164.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.210 - 1.530
R-factor	0.15793
Rwork	0.154
R-free	0.22259
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house structure of same protein
RMSD bond length	0.019
RMSD bond angle	1.855
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.210	1.570
High resolution limit [Å]	1.530	1.530
Rmerge	0.079	1.945
Rpim	0.024	0.694
Number of reflections	100903	7384
<I/σ(I)>	16.7	1.1
Completeness [%]	99.6	99.9
Redundancy	12	8.8
CC(1/2)	0.999	0.550

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