7GSV

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000830b

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	89.479, 89.479, 106.118
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.490 - 1.920
R-factor	0.1854
Rwork	0.184
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.037
RMSD bond angle	1.572
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]	77.491	77.491	2.040
High resolution limit [Å]	1.920	5.760	1.920
Rmerge	0.074	0.024	0.984
Rmeas	0.082	0.026	1.093
Total number of observations	374899
Number of reflections	72110	2701	11694
<I/σ(I)>	13.74	52.28	1.53
Completeness [%]	99.9	100	99.4
CC(1/2)	0.999	1.000	0.506

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