7GT1

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000209a

This is a non-PDB format compatible entry.

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	90.565, 90.565, 106.935
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.430 - 1.910
R-factor	0.1912
Rwork	0.190
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.035
RMSD bond angle	1.616
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]	78.432	78.432	2.020
High resolution limit [Å]	1.910	5.710	1.910
Rmerge	0.065	0.028	0.946
Rmeas	0.073	0.031	1.054
Total number of observations	393142
Number of reflections	76138	2855	12086
<I/σ(I)>	13.34	44	1.39
Completeness [%]	99.6	99.9	97.5
CC(1/2)	0.999	0.999	0.499

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