7GTG

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000684a

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	90.204, 90.204, 106.765
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.040 - 1.690
R-factor	0.1988
Rwork	0.197
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.630
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]	63.045	63.045	1.800
High resolution limit [Å]	1.690	5.060	1.690
Rmerge	0.050	0.033	1.036
Rmeas	0.056	0.036	1.190
Total number of observations	539650
Number of reflections	108268	4066	17457
<I/σ(I)>	14.58	46.84	1.05
Completeness [%]	99.9	100	99.7
CC(1/2)	0.999	0.999	0.531

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