5QEB

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000639a

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	90.146, 90.146, 106.792
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.073 - 1.733
R-factor	0.1908
Rwork	0.190
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	2.146
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]	78.069	78.069	1.840
High resolution limit [Å]	1.730	5.190	1.730
Rmerge	0.066	0.032	1.009
Rmeas	0.074	0.035	1.153
Total number of observations	502062
Number of reflections	100743	3763	16365
<I/σ(I)>	12.09	41.51	1
Completeness [%]	99.9	99.9	99.8
CC(1/2)	0.999	0.999	0.521

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