5QF9

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000242a

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	90.671, 90.671, 107.431
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.395 - 1.940
R-factor	0.2172
Rwork	0.215
R-free	0.26640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.936
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]	78.524	78.524	2.050
High resolution limit [Å]	1.930	5.790	1.930
Rmerge	0.083	0.037	1.216
Rmeas	0.093	0.042	1.352
Total number of observations	370154
Number of reflections	73265	2770	11726
<I/σ(I)>	9.88	32.66	1.02
Completeness [%]	99.3	100	98.5
CC(1/2)	0.998	0.998	0.738

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