5QG2

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000275a

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	90.145, 90.145, 106.844
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.068 - 2.122
R-factor	0.2169
Rwork	0.215
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.039
RMSD bond angle	2.636
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]	78.068	78.068	2.250
High resolution limit [Å]	2.120	6.350	2.120
Rmerge	0.196	0.050	1.161
Rmeas	0.218	0.056	1.299
Total number of observations	281681
Number of reflections	54810	2055	8756
<I/σ(I)>	7.8	25.63	1.49
Completeness [%]	99.6	100	97.8
CC(1/2)	0.991	0.997	0.511

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