5QFQ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000491a

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	89.726, 89.726, 106.536
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.863 - 1.621
R-factor	0.1915
Rwork	0.191
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.856
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]	62.780	62.780	1.720
High resolution limit [Å]	1.620	4.850	1.620
Rmerge	0.048	0.033	0.849
Rmeas	0.053	0.037	0.991
Total number of observations	586146
Number of reflections	121507	4553	19513
<I/σ(I)>	15.02	45.74	1.17
Completeness [%]	99.8	99.9	99.1
CC(1/2)	0.999	0.998	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