5QEG

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000278a

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	89.451, 89.451, 106.215
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.725 - 1.970
R-factor	0.1973
Rwork	0.196
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.027
RMSD bond angle	2.365
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]	77.467	77.467	2.090
High resolution limit [Å]	1.970	5.890	1.970
Rmerge	0.128	0.040	1.214
Rmeas	0.142	0.045	1.346
Total number of observations	354049
Number of reflections	67290	2510	10896
<I/σ(I)>	8.61	30.77	1.09
Completeness [%]	99.9	100	99.4
CC(1/2)	0.997	0.999	0.520

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