5QDY

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000599c

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	90.281, 90.281, 107.176
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.164 - 1.835
R-factor	0.1994
Rwork	0.198
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	2.040
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]	63.165	63.165	1.950
High resolution limit [Å]	1.830	5.490	1.830
Rmerge	0.058	0.026	1.005
Rmeas	0.065	0.029	1.127
Total number of observations	444423
Number of reflections	85367	3215	13726
<I/σ(I)>	14.51	49.67	1.32
Completeness [%]	99.8	99.9	99.2
CC(1/2)	0.999	0.999	0.503

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