7GTA

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000065a

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	90.651, 90.651, 107.462
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.330 - 2.060
R-factor	0.2011
Rwork	0.200
R-free	0.23870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.568
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]	63.392	63.392	2.190
High resolution limit [Å]	2.060	6.160	2.060
Rmerge	0.083	0.032	1.302
Rmeas	0.093	0.035	1.454
Total number of observations	305146
Number of reflections	60090	2290	9595
<I/σ(I)>	11.28	35.92	1.11
Completeness [%]	98.7	99.9	97.8
CC(1/2)	0.997	0.997	0.561

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