7GSZ

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000686b

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	90.565, 90.565, 107.083
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.430 - 1.910
R-factor	0.2012
Rwork	0.200
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.034
RMSD bond angle	1.478
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]	78.431	78.431	2.020
High resolution limit [Å]	1.910	5.710	1.910
Rmerge	0.088	0.036	1.149
Rmeas	0.098	0.040	1.279
Total number of observations	397290
Number of reflections	76538	2856	12406
<I/σ(I)>	10.54	34.92	1.06
Completeness [%]	99.9	100	99.6
CC(1/2)	0.997	0.996	0.551

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