7GSD

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000605a

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	90.181, 90.181, 107.060
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.090 - 1.800
R-factor	0.1999
Rwork	0.199
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.037
RMSD bond angle	1.630
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]	63.095	63.095	1.910
High resolution limit [Å]	1.800	5.400	1.800
Rmerge	0.065	0.026	1.096
Rmeas	0.072	0.029	1.238
Total number of observations	455880
Number of reflections	89533	3353	14414
<I/σ(I)>	13.51	49.16	1.12
Completeness [%]	99.9	99.9	99.4
CC(1/2)	0.999	0.999	0.516

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