5QF3

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000194a

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	90.056, 90.056, 106.767
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.028 - 1.563
R-factor	0.1937
Rwork	0.193
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.954
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]	62.978	62.978	1.660
High resolution limit [Å]	1.560	4.680	1.560
Rmerge	0.052	0.036	0.783
Rmeas	0.058	0.040	0.938
Total number of observations	631290
Number of reflections	136865	5123	22068
<I/σ(I)>	13.39	41.83	1.01
Completeness [%]	99.9	100	99.5
CC(1/2)	0.999	0.998	0.535

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