5QEE

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000240a

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	89.242, 89.242, 105.791
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.406 - 1.932
R-factor	0.202
Rwork	0.201
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.712
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]	77.285	77.285	2.050
High resolution limit [Å]	1.930	5.780	1.930
Rmerge	0.091	0.029	1.119
Rmeas	0.101	0.032	1.242
Total number of observations	370283
Number of reflections	70593	2640	11393
<I/σ(I)>	11.68	44.15	1.17
Completeness [%]	99.9	99.9	99.7
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