7GTR

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000587a

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	90.085, 90.085, 106.730
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.040 - 1.780
R-factor	0.2036
Rwork	0.203
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.051
RMSD bond angle	1.473
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]	62.984	62.984	1.890
High resolution limit [Å]	1.780	5.320	1.780
Rmerge	0.080	0.027	1.150
Rmeas	0.090	0.031	1.287
Total number of observations	478326
Number of reflections	92829	3464	14974
<I/σ(I)>	11.64	44.23	1.11
Completeness [%]	99.8	99.9	98.9
CC(1/2)	0.999	0.999	0.515

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