5QFJ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000814b

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	90.451, 90.451, 107.302
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.268 - 1.954
R-factor	0.1924
Rwork	0.191
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.708
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.268	63.268	2.070
High resolution limit [Å]	1.950	5.840	1.950
Rmerge	0.086	0.038	0.941
Rmeas	0.096	0.042	1.044
Total number of observations	363674
Number of reflections	71068	2664	11330
<I/σ(I)>	9.99	31.07	1.22
Completeness [%]	99.8	99.9	98.8
CC(1/2)	0.998	0.998	0.531

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277	well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol