7GS8

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000466a

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	89.816, 89.816, 106.543
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.910 - 1.670
R-factor	0.1835
Rwork	0.182
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.703
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]	62.822	62.822	1.770
High resolution limit [Å]	1.670	5.000	1.670
Rmerge	0.058	0.028	1.096
Rmeas	0.064	0.031	1.217
Total number of observations	580772
Number of reflections	111132	4145	17910
<I/σ(I)>	14.41	50.12	1.31
Completeness [%]	99.9	99.9	99.5
CC(1/2)	0.999	0.999	0.533

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