7GTC

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00001145b

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	90.314, 90.314, 106.872
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.120 - 1.920
R-factor	0.1968
Rwork	0.196
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.042
RMSD bond angle	1.520
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]	63.117	63.117	2.040
High resolution limit [Å]	1.920	5.740	1.920
Rmerge	0.095	0.027	1.354
Rmeas	0.106	0.030	1.513
Total number of observations	380596
Number of reflections	73931	2791	11682
<I/σ(I)>	11.7	44.72	1.02
Completeness [%]	99.5	99.9	97.2
CC(1/2)	0.998	0.999	0.988

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