7GTT

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000148a

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	89.615, 89.615, 106.249
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.810 - 1.930
R-factor	0.2019
Rwork	0.201
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.046
RMSD bond angle	1.466
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]	62.671	62.671	2.050
High resolution limit [Å]	1.930	5.770	1.930
Rmerge	0.099	0.043	1.100
Rmeas	0.110	0.047	1.222
Total number of observations	378999
Number of reflections	71755	2684	11553
<I/σ(I)>	9.52	30.87	1.2
Completeness [%]	99.8	100	98.9
CC(1/2)	0.998	0.998	0.517

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