5QEV

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000603b

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	89.353, 89.353, 106.146
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.382 - 1.723
R-factor	0.1906
Rwork	0.190
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.080
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]	77.382	77.382	1.830
High resolution limit [Å]	1.720	5.160	1.720
Rmerge	0.050	0.024	0.983
Rmeas	0.056	0.026	1.123
Total number of observations	501357
Number of reflections	99986	3727	16172
<I/σ(I)>	15.47	55.06	1.19
Completeness [%]	99.8	99.8	99.2
CC(1/2)	0.999	0.999	0.508

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