7GSQ

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000149a

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	90.160, 90.160, 106.725
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.080 - 1.730
R-factor	0.1872
Rwork	0.186
R-free	0.21690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.654
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]	78.081	78.081	1.840
High resolution limit [Å]	1.730	5.190	1.730
Rmerge	0.056	0.027	0.966
Rmeas	0.062	0.030	1.105
Total number of observations	501534
Number of reflections	100364	3754	16259
<I/σ(I)>	13.89	47.88	1.01
Completeness [%]	99.9	99.9	99.6
CC(1/2)	0.999	0.999	0.620

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