5QEO

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000657b

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	89.829, 89.829, 106.580
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.915 - 1.721
R-factor	0.1897
Rwork	0.189
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.960
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]	62.836	62.836	1.830
High resolution limit [Å]	1.720	5.150	1.720
Rmerge	0.050	0.023	0.904
Rmeas	0.056	0.025	1.035
Total number of observations	510452
Number of reflections	101770	3820	16240
<I/σ(I)>	16.13	57.06	1.25
Completeness [%]	99.7	99.9	98.5
CC(1/2)	0.999	0.999	0.494

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