5QFW

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000497a

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	89.784, 89.784, 106.469
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.793 - 1.662
R-factor	0.1944
Rwork	0.193
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.015
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]	62.792	62.792	1.760
High resolution limit [Å]	1.660	4.970	1.660
Rmerge	0.061	0.046	0.960
Rmeas	0.067	0.051	1.109
Total number of observations	557587
Number of reflections	112980	4217	18207
<I/σ(I)>	12.27	34.27	1.15
Completeness [%]	99.9	99.9	99.7
CC(1/2)	0.998	0.997	0.531

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