7GTU

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000297a

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	89.610, 89.610, 106.127
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.640 - 2.080
R-factor	0.1904
Rwork	0.189
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.034
RMSD bond angle	1.486
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]	77.604	77.604	2.210
High resolution limit [Å]	2.080	6.230	2.080
Rmerge	0.075	0.026	0.873
Rmeas	0.084	0.029	0.979
Total number of observations	290289
Number of reflections	56845	2122	9172
<I/σ(I)>	13.68	49.44	1.56
Completeness [%]	99.9	100	99.5
CC(1/2)	0.999	0.999	0.504

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