7GSL

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000274b

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	89.944, 89.944, 106.588
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.970 - 1.770
R-factor	0.1919
Rwork	0.191
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.656
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]	62.890	62.890	1.870
High resolution limit [Å]	1.770	5.280	1.770
Rmerge	0.067	0.026	1.102
Rmeas	0.074	0.029	1.250
Total number of observations	483655
Number of reflections	94580	3547	15265
<I/σ(I)>	13.28	51.03	1.09
Completeness [%]	99.9	100	99.6
CC(1/2)	0.999	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