7GTM

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000543a

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	89.605, 89.605, 106.265
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.800 - 1.720
R-factor	0.1984
Rwork	0.197
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.033
RMSD bond angle	1.705
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]	62.669	62.669	1.830
High resolution limit [Å]	1.720	5.150	1.720
Rmerge	0.061	0.028	1.149
Rmeas	0.068	0.032	1.279
Total number of observations	528785
Number of reflections	100993	3764	16345
<I/σ(I)>	13.82	49.19	1.19
Completeness [%]	100.0	99.9	99.8
CC(1/2)	0.999	0.999	0.530

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