5QG3

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000662a

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	89.930, 89.930, 106.591
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.882 - 1.654
R-factor	0.1827
Rwork	0.182
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.933
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]	77.882	77.882	1.750
High resolution limit [Å]	1.650	4.950	1.650
Rmerge	0.072	0.043	0.976
Rmeas	0.080	0.048	1.085
Total number of observations	599622
Number of reflections	115183	4314	18410
<I/σ(I)>	11.76	34.66	1.5
Completeness [%]	99.7	100	98.4
CC(1/2)	0.998	0.997	0.495

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