7GST

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000056a

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	89.541, 89.541, 106.233
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.770 - 1.640
R-factor	0.1935
Rwork	0.192
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.775
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]	62.633	62.633	1.740
High resolution limit [Å]	1.640	4.920	1.640
Rmerge	0.058	0.041	0.898
Rmeas	0.064	0.046	1.043
Total number of observations	567468
Number of reflections	116120	4353	18797
<I/σ(I)>	12.96	37.17	1.21
Completeness [%]	99.9	100	99.6
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