5QFT

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000683b

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	90.423, 90.423, 106.968
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.211 - 1.960
R-factor	0.1913
Rwork	0.190
R-free	0.23720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.582
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]	63.186	63.186	2.080
High resolution limit [Å]	1.960	5.860	1.960
Rmerge	0.098	0.034	1.216
Rmeas	0.109	0.038	1.349
Total number of observations	366781
Number of reflections	70046	2642	11201
<I/σ(I)>	10.87	38.03	1.14
Completeness [%]	99.7	100	99
CC(1/2)	0.997	0.997	0.510

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