7GSH

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000530a

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	90.542, 90.542, 107.177
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.280 - 1.880
R-factor	0.2024
Rwork	0.201
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.604
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.283	63.283	1.990
High resolution limit [Å]	1.880	5.610	1.880
Rmerge	0.068	0.032	1.218
Rmeas	0.075	0.035	1.359
Total number of observations	417939
Number of reflections	80011	3003	12855
<I/σ(I)>	12.41	42.95	1.01
Completeness [%]	99.7	99.9	99.5
CC(1/2)	0.999	0.999	0.657

Crystallization Conditions

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