7GSJ

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000543a

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	89.768, 89.768, 106.533
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.740 - 1.770
R-factor	0.1961
Rwork	0.195
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.045
RMSD bond angle	1.600
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.742	77.742	1.880
High resolution limit [Å]	1.770	5.310	1.770
Rmerge	0.087	0.041	1.096
Rmeas	0.097	0.046	1.245
Total number of observations	478019
Number of reflections	93145	3466	15083
<I/σ(I)>	10.05	32.59	1.05
Completeness [%]	99.9	99.9	99.7
CC(1/2)	0.998	0.999	0.534

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol