7GSX

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA001440b

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	89.679, 89.679, 106.371
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.720 - 1.670
R-factor	0.1986
Rwork	0.198
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.046
RMSD bond angle	1.666
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]	77.665	77.665	1.770
High resolution limit [Å]	1.670	4.990	1.670
Rmerge	0.068	0.046	0.905
Rmeas	0.075	0.051	1.043
Total number of observations	554558
Number of reflections	111922	4169	18036
<I/σ(I)>	11.27	32.45	1.21
Completeness [%]	99.9	99.9	99.6
CC(1/2)	0.998	0.997	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