7GTJ

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000280c

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	90.070, 90.070, 106.894
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.010 - 1.830
R-factor	0.1975
Rwork	0.196
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.038
RMSD bond angle	1.654
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]	78.003	78.003	1.940
High resolution limit [Å]	1.830	5.490	1.830
Rmerge	0.096	0.041	1.012
Rmeas	0.107	0.046	1.133
Total number of observations	444402
Number of reflections	85121	3200	13689
<I/σ(I)>	11.52	36.07	1.38
Completeness [%]	99.9	99.9	99.4
CC(1/2)	0.997	0.996	0.502

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