7GT2

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000752b

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	90.521, 90.521, 107.038
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.250 - 1.900
R-factor	0.2016
Rwork	0.200
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	1.602
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]	63.245	63.245	2.020
High resolution limit [Å]	1.900	5.690	1.900
Rmerge	0.080	0.040	1.407
Rmeas	0.089	0.045	1.574
Total number of observations	389035
Number of reflections	76075	2886	12080
<I/σ(I)>	10.16	31.02	1.01
Completeness [%]	98.8	99.9	96.4
CC(1/2)	0.998	0.998	0.756

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