5QE7

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000601a

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	2016-09-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	P 31 2 1
Unit cell lengths	89.711, 89.711, 106.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.855 - 1.713
R-factor	0.2137
Rwork	0.213
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.031
RMSD bond angle	2.153
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.692	77.692	1.820
High resolution limit [Å]	1.710	5.130	1.710
Rmerge	0.046	0.022	0.948
Rmeas	0.051	0.024	1.087
Total number of observations	518353
Number of reflections	103177	3859	16611
<I/σ(I)>	16.86	60.99	1.24
Completeness [%]	99.9	99.9	99.5
CC(1/2)	0.999	0.999	0.532

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277	well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol