7GSK

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000279a

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	89.847, 89.847, 106.604
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.850 - 1.840
R-factor	0.1926
Rwork	0.191
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.045
RMSD bond angle	1.559
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]	62.849	62.849	1.950
High resolution limit [Å]	1.840	5.510	1.840
Rmerge	0.075	0.027	1.076
Rmeas	0.083	0.030	1.208
Total number of observations	433217
Number of reflections	83221	3123	13481
<I/σ(I)>	13.26	49.59	1.26
Completeness [%]	100.0	100	99.8
CC(1/2)	0.999	0.998	0.515

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