7GS7

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000621a

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	89.645, 89.645, 106.241
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.680 - 1.660
R-factor	0.1932
Rwork	0.192
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	1.680
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]	62.683	62.683	1.760
High resolution limit [Å]	1.660	4.970	1.660
Rmerge	0.047	0.024	0.972
Rmeas	0.052	0.027	1.079
Total number of observations	586559
Number of reflections	111837	4190	17909
<I/σ(I)>	16.65	56.12	1.54
Completeness [%]	99.3	100	98.1
CC(1/2)	0.999	0.999	0.507

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