7GS9

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000631a

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	90.464, 90.464, 107.007
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.230 - 1.960
R-factor	0.2242
Rwork	0.223
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.033
RMSD bond angle	1.502
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]	63.213	63.213	2.080
High resolution limit [Å]	1.960	5.860	1.960
Rmerge	0.093	0.030	0.974
Rmeas	0.104	0.033	1.085
Total number of observations	344675
Number of reflections	68015	2641	10732
<I/σ(I)>	11.11	39.12	1.39
Completeness [%]	96.7	99.9	94.9
CC(1/2)	0.998	0.999	0.647

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