7GT8

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA001439b

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	90.405, 90.405, 107.109
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.210 - 1.910
R-factor	0.2091
Rwork	0.208
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.534
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]	63.207	63.207	2.030
High resolution limit [Å]	1.910	5.720	1.910
Rmerge	0.091	0.030	1.615
Rmeas	0.101	0.033	1.806
Total number of observations	380710
Number of reflections	73596	2837	11236
<I/σ(I)>	11.94	42.14	1.03
Completeness [%]	97.2	99.9	91.7
CC(1/2)	0.998	0.999	0.821

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