7GT5

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000529a

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	89.945, 89.945, 106.709
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.970 - 1.610
R-factor	0.2015
Rwork	0.200
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.856
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]	62.915	62.915	1.710
High resolution limit [Å]	1.610	4.830	1.610
Rmerge	0.060	0.048	0.899
Rmeas	0.067	0.054	1.056
Total number of observations	596726
Number of reflections	124267	4649	19988
<I/σ(I)>	12.38	33.73	1.08
Completeness [%]	99.8	99.9	99.3
CC(1/2)	0.998	0.996	0.512

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