7GTH

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000637a

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	90.100, 90.100, 106.765
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.000 - 1.660
R-factor	0.2017
Rwork	0.200
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.052
RMSD bond angle	1.923
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]	62.997	62.997	1.770
High resolution limit [Å]	1.660	4.980	1.660
Rmerge	0.064	0.039	1.008
Rmeas	0.071	0.044	1.165
Total number of observations	558847
Number of reflections	113484	4237	18362
<I/σ(I)>	12.11	38.21	1.06
Completeness [%]	99.9	99.9	99.8
CC(1/2)	0.998	0.998	0.518

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