7GTD

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000110a

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	90.377, 90.377, 107.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.210 - 1.910
R-factor	0.1894
Rwork	0.188
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.713
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]	63.213	63.213	2.030
High resolution limit [Å]	1.910	5.720	1.910
Rmerge	0.071	0.032	0.945
Rmeas	0.079	0.036	1.051
Total number of observations	392435
Number of reflections	75479	2838	12087
<I/σ(I)>	12.37	39.29	1.34
Completeness [%]	99.8	100	98.9
CC(1/2)	0.998	0.998	0.508

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