5QFI

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000531a

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	89.646, 89.646, 106.436
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.723 - 1.680
R-factor	0.1902
Rwork	0.189
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.887
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]	77.636	77.636	1.780
High resolution limit [Å]	1.680	5.030	1.680
Rmerge	0.052	0.031	0.891
Rmeas	0.058	0.035	1.026
Total number of observations	542156
Number of reflections	109080	4082	17643
<I/σ(I)>	14.82	47.02	1.16
Completeness [%]	99.9	100	99.6
CC(1/2)	0.999	0.999	0.524

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