5QG9

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000595a

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	89.984, 89.984, 106.584
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.992 - 1.671
R-factor	0.1987
Rwork	0.198
R-free	0.22660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.065
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]	62.907	62.907	1.770
High resolution limit [Å]	1.670	5.000	1.670
Rmerge	0.050	0.029	1.039
Rmeas	0.055	0.033	1.150
Total number of observations	582778
Number of reflections	110183	4164	17619
<I/σ(I)>	15.58	50.53	1.35
Completeness [%]	98.5	99.8	97.2
CC(1/2)	0.999	0.999	0.547

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