7GTP

PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000688a

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	90.097, 90.097, 107.174
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.030 - 2.470
R-factor	0.1981
Rwork	0.196
R-free	0.25220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.039
RMSD bond angle	1.352
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]	78.027	78.027	2.620
High resolution limit [Å]	2.470	7.390	2.470
Rmerge	0.155	0.042	0.908
Rmeas	0.172	0.046	1.009
Total number of observations	185078
Number of reflections	34838	1312	5637
<I/σ(I)>	9.04	32.05	1.7
Completeness [%]	99.9	99.8	99.6
CC(1/2)	0.994	0.999	0.508

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