7GSN

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000519b

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	89.810, 89.810, 106.540
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.820 - 1.870
R-factor	0.19
Rwork	0.188
R-free	0.22890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.038
RMSD bond angle	1.587
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]	77.778	77.778	1.980
High resolution limit [Å]	1.870	5.580	1.870
Rmerge	0.073	0.029	1.049
Rmeas	0.081	0.032	1.173
Total number of observations	416644
Number of reflections	80066	2989	12903
<I/σ(I)>	12.6	44.42	1.28
Completeness [%]	100.0	100	99.9
CC(1/2)	0.999	0.999	0.499

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