7GTL

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000554a

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	89.623, 89.623, 106.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.620 - 1.830
R-factor	0.2026
Rwork	0.201
R-free	0.24490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.475
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]	77.616	77.616	1.940
High resolution limit [Å]	1.830	5.480	1.830
Rmerge	0.064	0.024	1.134
Rmeas	0.071	0.027	1.266
Total number of observations	434745
Number of reflections	82682	3131	13310
<I/σ(I)>	14.22	55.69	1.2
Completeness [%]	98.5	99.7	98.1
CC(1/2)	0.999	0.999	0.605

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