7GTI

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000571a

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	90.174, 90.174, 106.875
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.090 - 1.660
R-factor	0.203
Rwork	0.202
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.038
RMSD bond angle	1.621
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]	63.054	63.054	1.760
High resolution limit [Å]	1.660	4.950	1.660
Rmerge	0.060	0.034	1.063
Rmeas	0.067	0.038	1.181
Total number of observations	604178
Number of reflections	115706	4327	18721
<I/σ(I)>	13.04	42.62	1.32
Completeness [%]	99.9	99.9	99.8
CC(1/2)	0.999	0.998	0.520

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